2QBV

Crystal Structure of Intracellular Chorismate Mutase from Mycobacterium Tuberculosis

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8.6	295	20% polyethylene glycol 400, 0.1M tris pH 8.6, 0.2M magnesium chloride, VAPOR DIFFUSION, SITTING DROP, temperature 295K

Crystal Properties
Matthews coefficient	Solvent content
2.11	41.57

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 59.86	α = 90
b = 59.86	β = 90
c = 47.52	γ = 90

Symmetry
Space Group	P 43 21 2

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	RIGAKU RAXIS IV++	msc blue confocal	2007-01-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU MICROMAX-007	1.5418

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	2	19.33	100	0.056	25.3	14.7		6192

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2	2.07	100		0.323	7	14.8	594

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	pdb entry 1YBZ	2	19.33	6191	295	99.92	0.222	0.219	0.298	RANDOM	42.997

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
-2.01			-2.01		4.03

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.22
r_dihedral_angle_4_deg	21.145
r_dihedral_angle_3_deg	19.515
r_dihedral_angle_1_deg	5.655
r_scangle_it	5.232
r_scbond_it	3.198
r_mcangle_it	2.045
r_angle_refined_deg	1.985
r_mcbond_it	1.306
r_nbtor_refined	0.301

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.22
r_dihedral_angle_4_deg	21.145
r_dihedral_angle_3_deg	19.515
r_dihedral_angle_1_deg	5.655
r_scangle_it	5.232
r_scbond_it	3.198
r_mcangle_it	2.045
r_angle_refined_deg	1.985
r_mcbond_it	1.306
r_nbtor_refined	0.301
r_symmetry_vdw_refined	0.25
r_nbd_refined	0.218
r_xyhbond_nbd_refined	0.206
r_symmetry_hbond_refined	0.163
r_chiral_restr	0.119
r_bond_refined_d	0.021
r_gen_planes_refined	0.007

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	573
Nucleic Acid Atoms
Solvent Atoms	47
Heterogen Atoms

Software

Software
Software Name	Purpose
d*TREK	data scaling
PHASER	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction
CrystalClear	data collection
d*TREK	data reduction

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.