Experiment: 3EE6

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	4.9	293	7% PEG 4000, 0.02M zinc sulfate, 0.1M sodium acetate, 0.1M ammonium sulfate, pH 4.9, VAPOR DIFFUSION, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.95	58.25

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 113.45	α = 90
b = 128.93	β = 90
c = 100.5	γ = 90

Symmetry
Space Group	P 21 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	MARMOSAIC 225 mm CCD		2007-03-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X10SA	1.00	SLS	X10SA

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	2.35	39.21	98.8	0.0343	0.0591	17.2	7.18	62056	61321	2	3	42.1

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	2.35	2.45	97.2		0.3121	0.4155	3.15	6.11	7206

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	MOLECULAR REPLACEMENT	THROUGHOUT	2.35	39.21	61829	61321	3150	99.5	0.221	0.221	0.218	0.262	RANDOM	68.4

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]
-0.2			5.46		-5.26

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.202
r_dihedral_angle_3_deg	19.457
r_dihedral_angle_4_deg	17.632
r_dihedral_angle_1_deg	10.49
r_scangle_it	1.844
r_angle_refined_deg	1.436
r_angle_other_deg	1.415
r_scbond_it	1.187
r_mcangle_it	0.847
r_mcbond_it	0.454

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.202
r_dihedral_angle_3_deg	19.457
r_dihedral_angle_4_deg	17.632
r_dihedral_angle_1_deg	10.49
r_scangle_it	1.844
r_angle_refined_deg	1.436
r_angle_other_deg	1.415
r_scbond_it	1.187
r_mcangle_it	0.847
r_mcbond_it	0.454
r_mcbond_other	0.076
r_chiral_restr	0.074
r_bond_refined_d	0.01
r_gen_planes_refined	0.008
r_gen_planes_other	0.002
r_bond_other_d	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	8162
Nucleic Acid Atoms
Solvent Atoms	73
Heterogen Atoms	126

Software

Software
Software Name	Purpose
REFMAC	refinement
PDB_EXTRACT	data extraction
MAR345dtb	data collection
HKL-2000	data reduction
SADABS	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.