Experiment: 4GOS

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	7	291	200 mM tri-Potassium citrate, 2.2 M ammonium sulfate, pH 7.0, VAPOR DIFFUSION, temperature 291K
2	VAPOR DIFFUSION	7	291	200 mM tri-Potassium citrate, 2.2 M ammonium sulfate, I3C (magic triangle) soak, pH 7.0, VAPOR DIFFUSION, temperature 291K

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 46.5	α = 90
b = 46.5	β = 90
c = 115.77	γ = 90

Symmetry
Space Group	P 43 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	ADSC QUANTUM 315		2012-06-08	M	SINGLE WAVELENGTH
2	2

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X29A	1.0750, 1.5402	NSLS	X29A
2				NSLS	X29A

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	1.59	43.149	90.1	0.088	17.7	13.3	17917	16143			13.046

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	1.59	1.68	100		0.489	1.6	13.5	2548

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	SIRAS	THROUGHOUT	1.59	19.91	16916	15194	837	89.82	0.175	0.1741	0.1916	RANDOM	15.8718

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]
-0.02			-0.02		0.04

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.737
r_dihedral_angle_4_deg	27.761
r_dihedral_angle_3_deg	11.609
r_dihedral_angle_1_deg	6.174
r_angle_refined_deg	1.474
r_angle_other_deg	0.725
r_chiral_restr	0.085
r_bond_refined_d	0.009
r_gen_planes_refined	0.005
r_bond_other_d	0.002

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.737
r_dihedral_angle_4_deg	27.761
r_dihedral_angle_3_deg	11.609
r_dihedral_angle_1_deg	6.174
r_angle_refined_deg	1.474
r_angle_other_deg	0.725
r_chiral_restr	0.085
r_bond_refined_d	0.009
r_gen_planes_refined	0.005
r_bond_other_d	0.002
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	871
Nucleic Acid Atoms
Solvent Atoms	111
Heterogen Atoms	61

Software

Software
Software Name	Purpose
SCALA	data scaling
SHELX	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction
CBASS	data collection
MOSFLM	data reduction
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.