Experiment: 4KXL

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	hanging drop	7.6	291	100 MM TRIS, 1.1 AMMONIUM SULPHATE, 20MM MGSO4, PH 7.6, hanging drop, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
1.87	34.23

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 32.728	α = 90
b = 100.644	β = 101.79
c = 79.681	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		CCD	ADSC QUANTUM 315r		2010-07-25	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-4	0.97950	ESRF	ID14-4

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	1.69	32.03	93.88	0.065	5.4	3.9		53250		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	1.69	1.79	75.8		0.115	2.6	2.8

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	PDB ENTRY 4FYI	1.69	27.02	52987	2671	93.88	0.1778	0.176	0.2125	RANDOM	16.691

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]
0.01		0.05	0.01		0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.102
r_dihedral_angle_4_deg	18.385
r_dihedral_angle_3_deg	13.512
r_dihedral_angle_1_deg	5.183
r_scangle_it	2.206
r_scbond_it	1.439
r_angle_refined_deg	1.407
r_mcangle_it	0.848
r_angle_other_deg	0.815
r_mcbond_it	0.477

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.102
r_dihedral_angle_4_deg	18.385
r_dihedral_angle_3_deg	13.512
r_dihedral_angle_1_deg	5.183
r_scangle_it	2.206
r_scbond_it	1.439
r_angle_refined_deg	1.407
r_mcangle_it	0.848
r_angle_other_deg	0.815
r_mcbond_it	0.477
r_mcbond_other	0.133
r_chiral_restr	0.111
r_bond_refined_d	0.009
r_gen_planes_refined	0.005
r_bond_other_d	0.002
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	4195
Nucleic Acid Atoms
Solvent Atoms	497
Heterogen Atoms	122

Software

Software
Software Name	Purpose
MOSFLM	data reduction
SCALA	data scaling
MOLREP	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction

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.