Experiment: 4LAK

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4HK5

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	sitting drop	8.5	289	25% polyethylene glycol 3350, 0.2 M MgCl2, 0.1 M Tris-HCl, pH 8.5, sitting drop, temperature 289K

Crystal Properties
Matthews coefficient	Solvent content
2.59	52.52

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 77.618	�� = 90
b = 77.618	�� = 90
c = 140.089	�� = 90

Symmetry
Space Group	P 41

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	RAYONIX MX225HE		2012-12-28	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRF BEAMLINE BL17U	0.9792	SSRF	BL17U

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	77.62	97.1	0.103	9.5	3.5		31075

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	2.49	98.4		0.656		3.5	3125

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	4HK5	2.41	50	31074	1580	97.01	0.1838	0.1807	0.2399	RANDOM	57.078

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]
0.72			0.72		-1.43

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_bonded	34.311
r_dihedral_angle_2_deg	33.137
r_sphericity_free	29.559
r_dihedral_angle_3_deg	13.886
r_dihedral_angle_4_deg	12.601
r_dihedral_angle_1_deg	4.222
r_rigid_bond_restr	1.123
r_angle_refined_deg	0.975
r_chiral_restr	0.063
r_bond_refined_d	0.005

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_bonded	34.311
r_dihedral_angle_2_deg	33.137
r_sphericity_free	29.559
r_dihedral_angle_3_deg	13.886
r_dihedral_angle_4_deg	12.601
r_dihedral_angle_1_deg	4.222
r_rigid_bond_restr	1.123
r_angle_refined_deg	0.975
r_chiral_restr	0.063
r_bond_refined_d	0.005
r_gen_planes_refined	0.004

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	5339
Nucleic Acid Atoms
Solvent Atoms	99
Heterogen Atoms	2

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
REFMAC	refinement
PDB_EXTRACT	data extraction
HKL-2000	data collection
HKL-2000	data reduction
HKL-2000	data scaling
PHENIX	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 R01GM157729.