Experiment: 2PWZ

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	20% (W/V) PEG 10000, 100 mM SODIUM HEPES pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.47	50.15

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 146.466	α = 90
b = 52.485	β = 102.28
c = 170.2	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	MARMOSAIC 225 mm CCD	double crystal Si(III) monochromator with horizontal saggital focusing system, Rh coated mirror for vertical focusing	2007-01-29	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SRS BEAMLINE PX10.1	1.283	SRS	PX10.1

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	2.2	50	97.6	0.121	0.121	4.6	3.5	63286	63286			26.5

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	2.2	2.32	92.5		0.411	0.411	1.5	3.2	8651

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1IE3	2.2	50	63286	63286	3211	97.6	0.201	0.201	0.199	0.246	RANDOM	20.223

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]
-1.69		0.04	0.71		1

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.502
r_dihedral_angle_4_deg	18.967
r_dihedral_angle_3_deg	16.309
r_dihedral_angle_1_deg	5.92
r_scangle_it	3.451
r_scbond_it	2.162
r_angle_refined_deg	1.493
r_mcangle_it	1.287
r_mcbond_it	0.782
r_nbtor_refined	0.297

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.502
r_dihedral_angle_4_deg	18.967
r_dihedral_angle_3_deg	16.309
r_dihedral_angle_1_deg	5.92
r_scangle_it	3.451
r_scbond_it	2.162
r_angle_refined_deg	1.493
r_mcangle_it	1.287
r_mcbond_it	0.782
r_nbtor_refined	0.297
r_symmetry_vdw_refined	0.209
r_nbd_refined	0.205
r_symmetry_hbond_refined	0.182
r_xyhbond_nbd_refined	0.149
r_chiral_restr	0.096
r_bond_refined_d	0.014
r_gen_planes_refined	0.005

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	9060
Nucleic Acid Atoms
Solvent Atoms	398
Heterogen Atoms

Software

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

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.