Experiment: 5HZ2

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7	295	Ammonium sulfate, HEPES

Crystal Properties
Matthews coefficient	Solvent content
2.52	51.09

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 73.246	α = 90
b = 87.856	β = 90
c = 136.479	γ = 90

Symmetry
Space Group	I 2 2 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	CCD	ADSC QUANTUM 270	Rh coated Torroidal Mirror	2013-09-15	M	SINGLE WAVELENGTH
2	1	x-ray	100	CCD	ADSC QUANTUM 270	Rh coated Torroidal Mirror	2013-10-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PAL/PLS BEAMLINE 7A (6B, 6C1)	0.9798	PAL/PLS	7A (6B, 6C1)
2	SYNCHROTRON	PAL/PLS BEAMLINE 7A (6B, 6C1)	1.0072	PAL/PLS	7A (6B, 6C1)

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	1.8	50	98.1	0.054	18.7	9.8		40301

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	1.8	1.83	93.5		0.261		5.1

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	SIRAS	THROUGHOUT	1.8	50	38300	2001	98.05	0.1534	0.1515	0.1896	RANDOM	30.381

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]
1.21			-0.83		-0.37

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.994
r_dihedral_angle_4_deg	15.652
r_dihedral_angle_3_deg	14.378
r_dihedral_angle_1_deg	7.207
r_mcangle_it	3.559
r_mcbond_it	2.611
r_mcbond_other	2.6
r_angle_refined_deg	1.952
r_angle_other_deg	1.196
r_chiral_restr	0.192

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.994
r_dihedral_angle_4_deg	15.652
r_dihedral_angle_3_deg	14.378
r_dihedral_angle_1_deg	7.207
r_mcangle_it	3.559
r_mcbond_it	2.611
r_mcbond_other	2.6
r_angle_refined_deg	1.952
r_angle_other_deg	1.196
r_chiral_restr	0.192
r_bond_refined_d	0.02
r_gen_planes_refined	0.011
r_bond_other_d	0.002
r_gen_planes_other	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3013
Nucleic Acid Atoms
Solvent Atoms	280
Heterogen Atoms	47

Software

Software
Software Name	Purpose
HKL-2000	data collection
HKL-2000	data scaling
SOLVE	phasing
RESOLVE	model building
REFMAC	refinement
PDB_EXTRACT	data extraction

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), 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.