Experiment: 2AZ4

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.4	298	4% PEG400, 1.7M ammonium sulfate, 0.1M HEPES, pH 6.4, VAPOR DIFFUSION, SITTING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.36	47

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 57.996	α = 90
b = 74.182	β = 90
c = 214.624	γ = 90

Symmetry
Space Group	P 21 21 21

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray		CCD	ADSC QUANTUM 315	mirrors	2005-07-13	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID	0.9798	APS	19-ID

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	50	95.9	0.11	12.5	4.1	121235	116264	2	2	32

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)
1	2	2.07	77.7		0.475	1.56	2.5	12077

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	50	60579	58647	3130	96.81	0.20028	0.19788	0.24423	RANDOM	30.461

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]
-1.48			-0.84		2.32

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.051
r_dihedral_angle_3_deg	16.236
r_dihedral_angle_4_deg	12.869
r_dihedral_angle_1_deg	6.421
r_scangle_it	2.863
r_scbond_it	1.779
r_angle_refined_deg	1.392
r_mcangle_it	1.234
r_mcbond_it	0.733
r_nbtor_refined	0.308

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.051
r_dihedral_angle_3_deg	16.236
r_dihedral_angle_4_deg	12.869
r_dihedral_angle_1_deg	6.421
r_scangle_it	2.863
r_scbond_it	1.779
r_angle_refined_deg	1.392
r_mcangle_it	1.234
r_mcbond_it	0.733
r_nbtor_refined	0.308
r_nbd_refined	0.203
r_symmetry_vdw_refined	0.186
r_symmetry_hbond_refined	0.185
r_xyhbond_nbd_refined	0.15
r_chiral_restr	0.094
r_bond_refined_d	0.011
r_gen_planes_refined	0.005

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	6863
Nucleic Acid Atoms
Solvent Atoms	537
Heterogen Atoms	4

Software

Software
Software Name	Purpose
REFMAC	refinement
SBC-Collect	data collection
HKL-2000	data scaling

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.