Experiment: 5IK2

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	MICROBATCH	6.6	295	PEG 4600, Bis-Tris, Tris-HCl, glycerol, MgCl2, ADP, NaCl

Crystal Properties
Matthews coefficient	Solvent content
2.77	55.52

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 148.24	α = 90
b = 131.29	β = 108.2
c = 212.01	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	MARMOSAIC 225 mm CCD		2012-11-07	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID23-2	0.87260	ESRF	ID23-2

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	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	2.6	201.4	93.9	0.056	0.994	10.1	1.7		220174

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	2.6	2.64	87.2		0.273		1.6

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	5HKK	2.6	201.4	209085	11066	92.9	0.2138	0.2126	0.2376	RANDOM	36.537

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]
-1.28		0.71	-0.91		1.42

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.592
r_dihedral_angle_4_deg	12.307
r_dihedral_angle_3_deg	11.625
r_dihedral_angle_1_deg	5
r_mcangle_it	1.113
r_angle_refined_deg	1.057
r_angle_other_deg	0.845
r_mcbond_it	0.6
r_mcbond_other	0.6
r_chiral_restr	0.056

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.592
r_dihedral_angle_4_deg	12.307
r_dihedral_angle_3_deg	11.625
r_dihedral_angle_1_deg	5
r_mcangle_it	1.113
r_angle_refined_deg	1.057
r_angle_other_deg	0.845
r_mcbond_it	0.6
r_mcbond_other	0.6
r_chiral_restr	0.056
r_bond_refined_d	0.007
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	49468
Nucleic Acid Atoms
Solvent Atoms	1111
Heterogen Atoms	440

Software

Software
Software Name	Purpose
MOSFLM	data reduction
Aimless	data scaling
REFMAC	refinement
PDB_EXTRACT	data extraction
PHASER	phasing

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.