Experiment: 3TEO

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.2	301	25% PEG 1000, 200 mM LiCl 50 mM phosphate/citrate buffer, pH 4.2, VAPOR DIFFUSION, HANGING DROP, temperature 301K

Crystal Properties
Matthews coefficient	Solvent content
2.86	57.02

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 227.18	α = 90
b = 165.51	β = 91.17
c = 115.94	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	90	PIXEL	PSI PILATUS 6M	LN2 cooled fixed-exit Si(111) monochromator, Dynamically bendable mirror	2008-01-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X10SA	0.98089	SLS	X10SA

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	2.4	20	98.2			154688	154688

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.4	2.5	99.2		0.427	3.2	3	19000

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	FOURIER SYNTHESIS	THROUGHOUT	2.4	20	154688	154688	9136	98.16	0.22648	0.22648	0.22386	0.27091	THIN RESOLUTION SHELLS DUE TO CRYSTALLOGRAPHIC SYMMETRY	31.246

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]
0.09		-0.17	1.04		-1.13

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.478
r_dihedral_angle_3_deg	12.652
r_dihedral_angle_4_deg	11.027
r_dihedral_angle_1_deg	4.977
r_scangle_it	0.973
r_angle_refined_deg	0.841
r_angle_other_deg	0.767
r_scbond_it	0.581
r_mcangle_it	0.448
r_mcbond_it	0.232

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.478
r_dihedral_angle_3_deg	12.652
r_dihedral_angle_4_deg	11.027
r_dihedral_angle_1_deg	4.977
r_scangle_it	0.973
r_angle_refined_deg	0.841
r_angle_other_deg	0.767
r_scbond_it	0.581
r_mcangle_it	0.448
r_mcbond_it	0.232
r_chiral_restr	0.05
r_mcbond_other	0.025
r_bond_refined_d	0.005
r_gen_planes_refined	0.003
r_bond_other_d	0.001
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	26297
Nucleic Acid Atoms
Solvent Atoms	840
Heterogen Atoms	84

Software

Software
Software Name	Purpose
PHASER	phasing
REFMAC	refinement
XDS	data reduction
XSCALE	data scaling

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.