Experiment: 3GIB

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		9.5	298	40% MPD, 0.1 M CHES 9.5, hanging drop, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.24	45.01

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 66.534	α = 90
b = 88.96	β = 90
c = 39.635	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	ADSC QUANTUM 4		2008-01-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.3.1	1.02	ALS	8.3.1

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	2.4	89.087	99.9	0.051	0.051	8.142	6.8		9714

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.4	2.53	99.8		0.446	0.446	1.7	7.1	1385

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	2.4	44.5	9680	467	99.77	0.225	0.223	0.259	RANDOM	61.557

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]
-4.32			0.33		3.99

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.865
r_dihedral_angle_3_deg	17.312
r_dihedral_angle_4_deg	11.845
r_dihedral_angle_1_deg	7.247
r_mcangle_it	4.187
r_scangle_it	3.495
r_mcbond_it	2.503
r_scbond_it	2.229
r_angle_refined_deg	1.223
r_nbtor_refined	0.308

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.865
r_dihedral_angle_3_deg	17.312
r_dihedral_angle_4_deg	11.845
r_dihedral_angle_1_deg	7.247
r_mcangle_it	4.187
r_scangle_it	3.495
r_mcbond_it	2.503
r_scbond_it	2.229
r_angle_refined_deg	1.223
r_nbtor_refined	0.308
r_symmetry_vdw_refined	0.226
r_symmetry_hbond_refined	0.221
r_nbd_refined	0.204
r_xyhbond_nbd_refined	0.124
r_chiral_restr	0.074
r_bond_refined_d	0.01
r_gen_planes_refined	0.003

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1519
Nucleic Acid Atoms	199
Solvent Atoms	9
Heterogen Atoms	39

Software

Software
Software Name	Purpose
MOSFLM	data reduction
SCALA	data scaling
MOLREP	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction

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 R01GM133198.