3B85

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	1.26M Ammonium sulfate, 0.1M HEPES pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
2.24	44.97

Symmetry
Space Group	P 3

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 315		2007-03-21	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID	0.97924	APS	19-ID

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	2.35	50	93.9	0.098	7.6	5.4	15693	15693		-3	50.1

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	2.35	2.4	72.8		0.448	1.8	3.4	814

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	SAD	THROUGHOUT	2.35	36.69	15625	15625	789	93.91	0.183	0.183	0.18	0.234	RANDOM	48.745

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]
-1.73	-0.86		-1.73		2.59

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.309
r_dihedral_angle_4_deg	21.27
r_dihedral_angle_3_deg	18.164
r_dihedral_angle_1_deg	6.301
r_scangle_it	3.42
r_scbond_it	2.406
r_angle_refined_deg	1.569
r_mcangle_it	1.503
r_mcbond_it	1.209
r_angle_other_deg	0.949

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.309
r_dihedral_angle_4_deg	21.27
r_dihedral_angle_3_deg	18.164
r_dihedral_angle_1_deg	6.301
r_scangle_it	3.42
r_scbond_it	2.406
r_angle_refined_deg	1.569
r_mcangle_it	1.503
r_mcbond_it	1.209
r_angle_other_deg	0.949
r_symmetry_vdw_other	0.251
r_nbd_other	0.203
r_nbd_refined	0.201
r_mcbond_other	0.175
r_nbtor_refined	0.171
r_symmetry_vdw_refined	0.164
r_symmetry_hbond_refined	0.151
r_xyhbond_nbd_refined	0.147
r_nbtor_other	0.089
r_chiral_restr	0.087
r_bond_refined_d	0.016
r_gen_planes_refined	0.005
r_bond_other_d	0.003
r_xyhbond_nbd_other	0.002
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2884
Nucleic Acid Atoms
Solvent Atoms	49
Heterogen Atoms	45