Experiment: 3KTR

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.3	295	2.2 M ammonium sulfate, 0.2 M CdCl2, pH 6.3, VAPOR DIFFUSION, HANGING DROP, temperature 295K

Crystal Properties
Matthews coefficient	Solvent content
1.65	25.32

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 39.093	α = 90
b = 60.745	β = 90
c = 31.52	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 210	mirrors	2008-11-30	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	CHESS BEAMLINE F2	0.9950	CHESS	F2

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	1.7	50	96.9	0.056	23.1	5.6	8296	8039	1	1

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)
	1.7	1.73	94		0.247	7.4	4.8	555

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	MOLECULAR REPLACEMENT	THROUGHOUT	pdb entry 1I2T	1.7	32.88	8296	8039	393	96.91	0.213	0.213	0.21237	0.24508	RANDOM	25.196

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]
2.94			-1.82		-1.12

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.727
r_dihedral_angle_3_deg	14.612
r_dihedral_angle_4_deg	11.016
r_dihedral_angle_1_deg	4.87
r_scangle_it	3.826
r_scbond_it	2.408
r_mcangle_it	1.465
r_angle_refined_deg	1.277
r_mcbond_it	1.008
r_nbtor_refined	0.305

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.727
r_dihedral_angle_3_deg	14.612
r_dihedral_angle_4_deg	11.016
r_dihedral_angle_1_deg	4.87
r_scangle_it	3.826
r_scbond_it	2.408
r_mcangle_it	1.465
r_angle_refined_deg	1.277
r_mcbond_it	1.008
r_nbtor_refined	0.305
r_symmetry_hbond_refined	0.269
r_symmetry_vdw_refined	0.233
r_nbd_refined	0.21
r_xyhbond_nbd_refined	0.139
r_chiral_restr	0.082
r_bond_refined_d	0.012
r_gen_planes_refined	0.005

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	741
Nucleic Acid Atoms
Solvent Atoms	26
Heterogen Atoms	11

Software

Software
Software Name	Purpose
ADSC	data collection
PHASER	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.