Experiment: 3UTS

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	6.5	291	20% w/v PEG3350, 0.2 M sodium citrate, 0.1 M Bis-tris propane, pH 6.5, VAPOR DIFFUSION, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
2.62	53.08

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 93.68	α = 90
b = 84.59	β = 90.03
c = 126.28	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	PIXEL	DECTRIS PILATUS 6M	mirrors	2011-02-25	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03	0.9778	Diamond	I03

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	2.712	63.14	99.4	0.085	11.1	4.1	53477	53477

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	2.712	2.78	99.4		0.706	0.706	1	4.2	3894

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	2.712	63.14	53460	2715	100	0.2046	0.2012	0.2691	RANDOM	60.0573

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]
-0.49		-0.35	3.66		-3.17

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	22.352
r_dihedral_angle_3_deg	10.932
r_dihedral_angle_4_deg	10.503
r_scangle_it	8.027
r_scbond_it	5.463
r_mcangle_it	3.801
r_dihedral_angle_1_deg	2.474
r_mcbond_it	2.158
r_angle_refined_deg	1.244
r_angle_other_deg	0.744

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	22.352
r_dihedral_angle_3_deg	10.932
r_dihedral_angle_4_deg	10.503
r_scangle_it	8.027
r_scbond_it	5.463
r_mcangle_it	3.801
r_dihedral_angle_1_deg	2.474
r_mcbond_it	2.158
r_angle_refined_deg	1.244
r_angle_other_deg	0.744
r_mcbond_other	0.472
r_chiral_restr	0.09
r_bond_refined_d	0.014
r_gen_planes_refined	0.002
r_bond_other_d	0.001
r_gen_planes_other

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	13430
Nucleic Acid Atoms
Solvent Atoms	90
Heterogen Atoms	21

Software

Software
Software Name	Purpose
SCALA	data scaling
REFMAC	refinement
PDB_EXTRACT	data extraction
GDA	data collection
xia2	data reduction
PHASER	phasing

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.