Experiment: 3TKY

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	7.1	295	27% PEG 4000, 0.3M MAGNESIUM NITRATE AND 2 MM DTT, PH 7.1, VAPOR DIFFUSION, TEMPERATURE 295K

Crystal Properties
Matthews coefficient	Solvent content
2.13	42.18

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 65.855	α = 90
b = 152.16	β = 94.92
c = 68.181	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	CCD	ADSC QUANTUM 315r	MIRRORS	2009-09-24	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X29A	0.9792	NSLS	X29A

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	2.4	50	100	0.13	14	5.6		52117

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	2.47	99.9		0.5	3.5	5.1	4288

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	1KYZ	2.47	50	45423	2447	100	0.197	0.193	0.262	RANDOM	21.25

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]
-1.25		-0.74	-0.64		1.77

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.801
r_dihedral_angle_3_deg	19.419
r_dihedral_angle_4_deg	17.152
r_dihedral_angle_1_deg	7.091
r_scangle_it	4.072
r_scbond_it	2.533
r_angle_refined_deg	1.828
r_mcangle_it	1.549
r_mcbond_it	0.818
r_chiral_restr	0.12

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.801
r_dihedral_angle_3_deg	19.419
r_dihedral_angle_4_deg	17.152
r_dihedral_angle_1_deg	7.091
r_scangle_it	4.072
r_scbond_it	2.533
r_angle_refined_deg	1.828
r_mcangle_it	1.549
r_mcbond_it	0.818
r_chiral_restr	0.12
r_bond_refined_d	0.018
r_gen_planes_refined	0.009

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	10743
Nucleic Acid Atoms
Solvent Atoms	166
Heterogen Atoms	156

Software

Software
Software Name	Purpose
REFMAC	refinement
CNS	refinement
MOLREP	phasing
HKL-2000	data reduction
HKL-2000	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 R01GM133198.