Experiment: 3L1K

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7	295	Drop was 1 microL of protein solution (80 mg/mL in dH2O) and 1 microL of well solution (1 mL of saturated solution of K2TeO4. The cryo-solution consisted of 70% of the crystallization solution and 30% of ethylene glycol, VAPOR DIFFUSION, HANGING DROP, temperature 295K

Crystal Properties
Matthews coefficient	Solvent content
2.03	39.52

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 67.902	α = 90
b = 67.902	β = 90
c = 102.181	γ = 90

Symmetry
Space Group	P 43 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 210	Rh coated toroidal focusing mirror.	2007-07-14	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X6A	1.2398	NSLS	X6A

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge 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	1.55	30	95.1	0.037	40	5.4	340169			2	10

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)
	1.55	1.61	67.9		0.123	9.7	2.2	9880

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	SAD	THROUGHOUT	1.55	30	33105	1751	99.98	0.12415	0.12289	0.14875	RANDOM	9.527

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]
-0.12			-0.12		0.23

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.275
r_dihedral_angle_4_deg	16.384
r_dihedral_angle_3_deg	11.846
r_dihedral_angle_1_deg	5.893
r_sphericity_free	3.837
r_scangle_it	2.909
r_scbond_it	1.979
r_sphericity_bonded	1.755
r_angle_refined_deg	1.213
r_mcangle_it	1.185

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.275
r_dihedral_angle_4_deg	16.384
r_dihedral_angle_3_deg	11.846
r_dihedral_angle_1_deg	5.893
r_sphericity_free	3.837
r_scangle_it	2.909
r_scbond_it	1.979
r_sphericity_bonded	1.755
r_angle_refined_deg	1.213
r_mcangle_it	1.185
r_rigid_bond_restr	1.017
r_mcbond_it	0.79
r_chiral_restr	0.094
r_bond_refined_d	0.009
r_gen_planes_refined	0.006

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2031
Nucleic Acid Atoms
Solvent Atoms	423
Heterogen Atoms	25

Software

Software
Software Name	Purpose
DCS-X6A	data collection
SHELXS	phasing
REFMAC	refinement
HKL-2000	data reduction
HKL-2000	data scaling

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.