Experiment: 3I3F

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	sitting drop, vapor diffusion	5.5	290	100 mM Tris, pH 5.5, 25% PEG 3350, 200 mM ammonium acetate, sitting drop, vapor diffusion, temperature 290K

Crystal Properties
Matthews coefficient	Solvent content
2.17	38.87

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 119.9	α = 90
b = 119.9	β = 90
c = 104.59	γ = 90

Symmetry
Space Group	I 41 2 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-315R CCD		2009-01-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL12-2	0.9795	SSRL	BL12-2

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	1.35	39.41	99.5	0.074	0.074	13.5	6.3	82643	82643

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	1.35	1.42	96.6		0.522	0.522	1.4	4.8	11601

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	1.35	37.35	82626	4134	100	0.177	0.176	0.191	RANDOM	14.501

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]
0.04			0.04		-0.09

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	28.15
r_dihedral_angle_4_deg	16.625
r_dihedral_angle_3_deg	9.796
r_dihedral_angle_1_deg	5.331
r_scangle_it	1.224
r_angle_refined_deg	0.893
r_angle_other_deg	0.726
r_scbond_it	0.724
r_mcangle_it	0.599
r_mcbond_it	0.318

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	28.15
r_dihedral_angle_4_deg	16.625
r_dihedral_angle_3_deg	9.796
r_dihedral_angle_1_deg	5.331
r_scangle_it	1.224
r_angle_refined_deg	0.893
r_angle_other_deg	0.726
r_scbond_it	0.724
r_mcangle_it	0.599
r_mcbond_it	0.318
r_chiral_restr	0.052
r_mcbond_other	0.043
r_bond_refined_d	0.004
r_gen_planes_refined	0.002
r_bond_other_d	0.001
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2971
Nucleic Acid Atoms
Solvent Atoms	443
Heterogen Atoms	20

Software

Software
Software Name	Purpose
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 R01GM157729.