Experiment: 2O95

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.2	291	0.1M phosphate-citrate buffer, 20% PEG 1000, 0.2M LiSO4, 10mM MnCl2 as additive, pH 4.2, VAPOR DIFFUSION, HANGING DROP, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
3.25	62.2

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 114.103	α = 90
b = 95.289	β = 121.13
c = 58.988	γ = 90

Symmetry
Space Group	C 1 2 1

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	MAR CCD 165 mm		2006-06-06	M	SINGLE WAVELENGTH
2	1

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	LNLS BEAMLINE D03B-MX1	1.427	LNLS	D03B-MX1

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym 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	1.95	68.205	99.7	0.05	0.05	11.9	3.3	49805	39272		1.6	34.2

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.95	2.06	99.5		0.476	0.476	1.6	3.1	5682

Refinement

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	1.95	30.21	39262	37289	1973	99.71	0.203	0.203	0.201	0.24	RANDOM	27.953

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]
0.07		0.05	-0.31		0.29

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.079
r_dihedral_angle_3_deg	16.299
r_dihedral_angle_4_deg	12.733
r_dihedral_angle_1_deg	7.372
r_scangle_it	3.345
r_scbond_it	2.542
r_angle_refined_deg	2.05
r_mcangle_it	1.327
r_mcbond_it	0.869
r_nbtor_refined	0.318

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.079
r_dihedral_angle_3_deg	16.299
r_dihedral_angle_4_deg	12.733
r_dihedral_angle_1_deg	7.372
r_scangle_it	3.345
r_scbond_it	2.542
r_angle_refined_deg	2.05
r_mcangle_it	1.327
r_mcbond_it	0.869
r_nbtor_refined	0.318
r_symmetry_vdw_refined	0.262
r_nbd_refined	0.261
r_symmetry_hbond_refined	0.202
r_xyhbond_nbd_refined	0.196
r_chiral_restr	0.14
r_bond_refined_d	0.021
r_gen_planes_refined	0.009

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2845
Nucleic Acid Atoms
Solvent Atoms	320
Heterogen Atoms	118

Software

Software
Software Name	Purpose
SCALA	data scaling
SHARP	phasing
SOLOMON	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction
MAR345dtb	data collection
MOSFLM	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.