Experiment: 2ARZ

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.4	291	0.1MBis-Tris PH6.4, 0.2M CaCl2, 16.5% PEG5K, VAPOR DIFFUSION, HANGING DROP, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
2.6	52.2

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 71.272	α = 90
b = 79.775	β = 90
c = 99.612	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	100	CCD	ADSC QUANTUM 4	mirrors	2004-11-14	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID	0.9795	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	100	0.123	22.03	10.6	38922	38922	2	2

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2	2.07	100

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	SAD	THROUGHOUT	2	33.56	38864	36918	1946	99.85	0.1974	0.19746	0.19514	0.24033	RANDOM	36.665

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]
0.09			0.16		-0.25

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.472
r_dihedral_angle_4_deg	18.57
r_dihedral_angle_3_deg	17.575
r_dihedral_angle_1_deg	7.872
r_scangle_it	3.607
r_scbond_it	2.347
r_angle_refined_deg	1.598
r_mcangle_it	1.54
r_mcbond_it	0.954
r_symmetry_hbond_refined	0.353

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.472
r_dihedral_angle_4_deg	18.57
r_dihedral_angle_3_deg	17.575
r_dihedral_angle_1_deg	7.872
r_scangle_it	3.607
r_scbond_it	2.347
r_angle_refined_deg	1.598
r_mcangle_it	1.54
r_mcbond_it	0.954
r_symmetry_hbond_refined	0.353
r_nbtor_refined	0.303
r_nbd_refined	0.203
r_symmetry_vdw_refined	0.2
r_xyhbond_nbd_refined	0.154
r_chiral_restr	0.129
r_bond_refined_d	0.015
r_gen_planes_refined	0.005

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3699
Nucleic Acid Atoms
Solvent Atoms	317
Heterogen Atoms	15

Software

Software
Software Name	Purpose
REFMAC	refinement
SBC-Collect	data collection
HKL-3000	data scaling
HKL-3000	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.