Experiment: 2O5Z

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	5.5	295	2.0 M ammonium sulfate, 0.15 M sodium citrate, 0.01% PEG 20000, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 295.0K

Crystal Properties
Matthews coefficient	Solvent content
4.52	72.79

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 127.328	α = 90
b = 127.328	β = 90
c = 91.963	γ = 120

Symmetry
Space Group	P 31 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	ADSC QUANTUM 210		2005-09-21	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.2.1	1.05966	ALS	8.2.1

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	2.4	50	99.9	0.085	8.5	14.3	4.3	33879	33845			54.8

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	2.49	99.9		0.529	52.9	2.7	4.3

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	rigid body refinement	THROUGHOUT	2.4	50	32190	29534	1562	91.75	0.17374	0.17374	0.17145	0.2163	RANDOM	47.053

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]
3.25	1.62		3.25		-4.87

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.907
r_dihedral_angle_4_deg	19.481
r_dihedral_angle_3_deg	18.282
r_scangle_it	7.753
r_dihedral_angle_1_deg	6.536
r_scbond_it	5.757
r_mcangle_it	3.127
r_mcbond_it	1.795
r_angle_refined_deg	1.574
r_nbtor_refined	0.309

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.907
r_dihedral_angle_4_deg	19.481
r_dihedral_angle_3_deg	18.282
r_scangle_it	7.753
r_dihedral_angle_1_deg	6.536
r_scbond_it	5.757
r_mcangle_it	3.127
r_mcbond_it	1.795
r_angle_refined_deg	1.574
r_nbtor_refined	0.309
r_symmetry_vdw_refined	0.23
r_nbd_refined	0.2
r_symmetry_hbond_refined	0.176
r_xyhbond_nbd_refined	0.149
r_chiral_restr	0.1
r_bond_refined_d	0.015
r_gen_planes_refined	0.005

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3349
Nucleic Acid Atoms
Solvent Atoms	174
Heterogen Atoms	136

Software

Software
Software Name	Purpose
REFMAC	refinement
BOS	data collection
HKL-2000	data reduction
HKL-2000	data scaling
REFMAC	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.