Experiment: 2GAZ

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	5.5	277	20% Peg 4000, 0.1M sodium citrate, 10% n-propanol, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 277.0K

Crystal Properties
Matthews coefficient	Solvent content
2.81	56.19

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 41.835	α = 90
b = 110.757	β = 90
c = 107.396	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 210		2005-07-06	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.2.1	1.0	ALS	8.2.1

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.6	50	97	0.143	7.9	3	15322	15322			47.4

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.6	2.69	98.5		0.548	1.8	3	1505

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 2AKR	2.61	48.34	14514	14514	760	96.69	0.21566	0.21566	0.21245	0.28032	RANDOM	46.133

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]
0.03			-0.03

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.563
r_dihedral_angle_4_deg	23.71
r_dihedral_angle_3_deg	18.89
r_dihedral_angle_1_deg	6.5
r_scangle_it	2.734
r_angle_refined_deg	1.745
r_scbond_it	1.717
r_mcangle_it	1.195
r_mcbond_it	0.712
r_symmetry_hbond_refined	0.368

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.563
r_dihedral_angle_4_deg	23.71
r_dihedral_angle_3_deg	18.89
r_dihedral_angle_1_deg	6.5
r_scangle_it	2.734
r_angle_refined_deg	1.745
r_scbond_it	1.717
r_mcangle_it	1.195
r_mcbond_it	0.712
r_symmetry_hbond_refined	0.368
r_nbtor_refined	0.313
r_nbd_refined	0.214
r_symmetry_vdw_refined	0.181
r_xyhbond_nbd_refined	0.155
r_chiral_restr	0.104
r_bond_refined_d	0.015
r_gen_planes_refined	0.006

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2971
Nucleic Acid Atoms
Solvent Atoms	45
Heterogen Atoms	166

Software

Software
Software Name	Purpose
REFMAC	refinement
HKL-2000	data reduction
CCP4	data scaling
MOLREP	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.