Experiment: 2IG0

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7	293	2% PEG 400, 0.1M HEPES/NA, 2M AMMONIUM SULFATE, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.21	44.29

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 56.372	α = 90
b = 78.535	β = 121.2
c = 36.445	γ = 90

Symmetry
Space Group	C 1 2 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	ADSC QUANTUM 4		2005-10-27	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X12B		NSLS	X12B

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	1.7	24.11	82.96			11776	11776

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	1.7	1.744	30.34

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	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	MOLECULAR REPLACEMENT	THROUGHOUT	1.7	24.11	11775	629	82.96	0.1798	0.1759	0.25138	RANDOM	33.516

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]
0.15		0.03	-0.18		0.06

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.034
r_dihedral_angle_4_deg	21.563
r_dihedral_angle_3_deg	18.098
r_dihedral_angle_1_deg	7.126
r_scangle_it	5.103
r_scbond_it	3.714
r_mcangle_it	2.447
r_angle_refined_deg	2.223
r_mcbond_it	1.601
r_symmetry_hbond_refined	0.411

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.034
r_dihedral_angle_4_deg	21.563
r_dihedral_angle_3_deg	18.098
r_dihedral_angle_1_deg	7.126
r_scangle_it	5.103
r_scbond_it	3.714
r_mcangle_it	2.447
r_angle_refined_deg	2.223
r_mcbond_it	1.601
r_symmetry_hbond_refined	0.411
r_nbtor_refined	0.316
r_xyhbond_nbd_refined	0.315
r_nbd_refined	0.301
r_symmetry_vdw_refined	0.227
r_chiral_restr	0.189
r_bond_refined_d	0.024
r_gen_planes_refined	0.011

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1119
Nucleic Acid Atoms
Solvent Atoms	191
Heterogen Atoms	5

Software

Software
Software Name	Purpose
REFMAC	refinement
HKL-2000	data collection
HKL-2000	data reduction
HKL-2000	data scaling
MOLREP	phasing

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), 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 R01GM157729.