Experiment: 2GIN

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5	291	14% (w/v) PEG 8000, 6%(v/v) tert. Butanol, 100mM MES, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
2.42	48.82

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 66.9	α = 90
b = 104.2	β = 95.1
c = 86.7	γ = 90

Symmetry
Space Group	P 1 21 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	MAR CCD 225 mm		2005-05-28	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X10SA	0.950	SLS	X10SA

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	1.8	50	97.7	0.074	11.27	4.3	107806	107806			32.115

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	1.8	2.1	93.8	82.6	0.22	4.8	3.4	38302

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-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 2BRJ	1.8	50	107806	107806	5393	97.7	0.209	0.207	0.248	RANDOM	23.769

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]
		0.83	-0.38		0.53

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	28.329
r_dihedral_angle_3_deg	14.119
r_dihedral_angle_4_deg	13.994
r_dihedral_angle_1_deg	7.036
r_scangle_it	3.837
r_scbond_it	2.607
r_angle_refined_deg	1.758
r_mcangle_it	1.543
r_mcbond_it	0.943
r_nbtor_refined	0.299

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	28.329
r_dihedral_angle_3_deg	14.119
r_dihedral_angle_4_deg	13.994
r_dihedral_angle_1_deg	7.036
r_scangle_it	3.837
r_scbond_it	2.607
r_angle_refined_deg	1.758
r_mcangle_it	1.543
r_mcbond_it	0.943
r_nbtor_refined	0.299
r_symmetry_vdw_refined	0.233
r_symmetry_hbond_refined	0.21
r_nbd_refined	0.203
r_xyhbond_nbd_refined	0.179
r_chiral_restr	0.125
r_bond_refined_d	0.022
r_gen_planes_refined	0.009

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	8130
Nucleic Acid Atoms
Solvent Atoms	660
Heterogen Atoms	32

Software

Software
Software Name	Purpose
XSCALE	data scaling
MOLREP	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction
XDS	data reduction

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.