Experiment: 2R96

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1ZWL	PDB ENTRY 1ZWL

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	285	25% ethylene glycol, VAPOR DIFFUSION, SITTING DROP, temperature 285K, pH 7.5

Crystal Properties
Matthews coefficient	Solvent content
4.68	73.7

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 94.35	�� = 90
b = 94.35	�� = 90
c = 175.38	�� = 90

Symmetry
Space Group	P 43 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	mirrors	2006-05-10	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE X13	0.8100	EMBL/DESY, HAMBURG	X13

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	2.6	35	98.9	0.14	12.35	7.2	25285	24986

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)
	2.6	2.69	98.1		0.62	2.64	6.7	2435

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 1ZWL	2.6	34.28	25090	24934	1282	99.4	0.201	0.201	0.199	0.237	RANDOM	29.112

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]
0.08			0.08		-0.15

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.757
r_dihedral_angle_3_deg	18.173
r_dihedral_angle_4_deg	15.187
r_dihedral_angle_1_deg	13.488
r_scangle_it	2.483
r_angle_refined_deg	1.808
r_scbond_it	1.463
r_mcangle_it	0.972
r_mcbond_it	0.509
r_nbtor_refined	0.319

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.757
r_dihedral_angle_3_deg	18.173
r_dihedral_angle_4_deg	15.187
r_dihedral_angle_1_deg	13.488
r_scangle_it	2.483
r_angle_refined_deg	1.808
r_scbond_it	1.463
r_mcangle_it	0.972
r_mcbond_it	0.509
r_nbtor_refined	0.319
r_nbd_refined	0.236
r_symmetry_vdw_refined	0.223
r_chiral_restr	0.176
r_xyhbond_nbd_refined	0.137
r_symmetry_hbond_refined	0.117
r_bond_refined_d	0.012
r_gen_planes_refined	0.006

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2904
Nucleic Acid Atoms
Solvent Atoms	101
Heterogen Atoms	118

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
AMoRE	phasing
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 R01GM157729.