Experiment: 2PCS

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	8	294	100mM Hepes pH 8.0, 2% PEG 400, 2M Ammonium sulfate, VAPOR DIFFUSION, temperature 294K

Crystal Properties
Matthews coefficient	Solvent content
2.9	57.52

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 61.977	α = 90
b = 61.977	β = 90
c = 106.378	γ = 90

Symmetry
Space Group	P 41 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	CCD	MAR CCD 165 mm		2007-03-09	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 31-ID	0.97958	APS	31-ID

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	2.4	21.912	99.5	0.114	0.114	29	24.5	8605	8605			69.8

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	2.4	2.53	100		0.642	0.642	3.5	23.1	1220

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 (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	SAD	THROUGHOUT	2.4	20	8542	8542	419	99.36	0.242	0.239	0.287	RANDOM	75.556

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			1		-2

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	42.293
r_dihedral_angle_4_deg	22.633
r_dihedral_angle_3_deg	19.485
r_dihedral_angle_1_deg	18.738
r_scangle_it	5.051
r_scbond_it	3.406
r_mcangle_it	2.053
r_angle_refined_deg	1.937
r_mcbond_it	1.276
r_nbd_refined	0.378

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	42.293
r_dihedral_angle_4_deg	22.633
r_dihedral_angle_3_deg	19.485
r_dihedral_angle_1_deg	18.738
r_scangle_it	5.051
r_scbond_it	3.406
r_mcangle_it	2.053
r_angle_refined_deg	1.937
r_mcbond_it	1.276
r_nbd_refined	0.378
r_nbtor_refined	0.315
r_symmetry_vdw_refined	0.279
r_chiral_restr	0.193
r_symmetry_hbond_refined	0.178
r_xyhbond_nbd_refined	0.157
r_bond_refined_d	0.02
r_gen_planes_refined	0.009

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1160
Nucleic Acid Atoms
Solvent Atoms	12
Heterogen Atoms	30

Software

Software
Software Name	Purpose
SCALA	data scaling
REFMAC	refinement
PDB_EXTRACT	data extraction
MAR345	data collection
MOSFLM	data reduction
CCP4	data scaling
SHELXD	phasing

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.