Experiment: 2GIC

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.5	293	7 % PEG 3350, 250 mM sodium chloride, 100mM sodium acetate, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.96	58.4

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 166.16	α = 90
b = 236.316	β = 90
c = 75.651	γ = 90

Symmetry
Space Group	P 21 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	MARMOSAIC 300 mm CCD		2004-10-27	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 22-ID	0.99997	APS	22-ID

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.92	44.86	96.96			64651	59391

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	2.92	3.02	91.86

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	2.92	44.86	59391	59391	3007	91.86	0.258	0.258	0.255	0.306	RANDOM	28.477

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]
8.07			-0.09		-7.97

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.854
r_dihedral_angle_3_deg	19.856
r_dihedral_angle_4_deg	17.078
r_dihedral_angle_1_deg	5.165
r_angle_refined_deg	1.153
r_scangle_it	0.958
r_scbond_it	0.547
r_mcangle_it	0.386
r_nbtor_refined	0.304
r_nbd_refined	0.21

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.854
r_dihedral_angle_3_deg	19.856
r_dihedral_angle_4_deg	17.078
r_dihedral_angle_1_deg	5.165
r_angle_refined_deg	1.153
r_scangle_it	0.958
r_scbond_it	0.547
r_mcangle_it	0.386
r_nbtor_refined	0.304
r_nbd_refined	0.21
r_mcbond_it	0.207
r_symmetry_vdw_refined	0.181
r_xyhbond_nbd_refined	0.15
r_symmetry_hbond_refined	0.139
r_chiral_restr	0.082
r_bond_refined_d	0.008
r_gen_planes_refined	0.003

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	16517
Nucleic Acid Atoms	900
Solvent Atoms
Heterogen Atoms	15

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
REFMAC	refinement
PDB_EXTRACT	data extraction

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.