Experiment: 4DO3

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	30% PEG400, 100 MM TRIS-HCL, PH 7.5, 100 MM MGCL2, 100 MM NACL, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 287K, temperature 290K

Crystal Properties
Matthews coefficient	Solvent content
3.17	60.9

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 103.47	α = 90
b = 104.37	β = 90
c = 147.62	γ = 90

Symmetry
Space Group	P 21 21 21

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		2011-04-23	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE BM14	1.0080	ESRF	BM14

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	2.25	44.5	99.9	0.111	15.9	11.6	76448	76403	3	3	32.5

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	2.25	2.37	98.9		0.578	4.1	10.8

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	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 3LJ7	2.25	44.5	3	76448	72435	3838	99.78	0.16616	0.16616	0.16439	0.19872	RANDOM	28.831

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]
2.21			-1.37		-0.84

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.241
r_dihedral_angle_4_deg	20.793
r_dihedral_angle_3_deg	17.112
r_dihedral_angle_1_deg	6.194
r_scangle_it	6.151
r_scbond_it	3.831
r_mcangle_it	2.138
r_angle_refined_deg	2.034
r_mcbond_it	1.17
r_chiral_restr	0.132

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.241
r_dihedral_angle_4_deg	20.793
r_dihedral_angle_3_deg	17.112
r_dihedral_angle_1_deg	6.194
r_scangle_it	6.151
r_scbond_it	3.831
r_mcangle_it	2.138
r_angle_refined_deg	2.034
r_mcbond_it	1.17
r_chiral_restr	0.132
r_bond_refined_d	0.026
r_gen_planes_refined	0.011

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	8369
Nucleic Acid Atoms
Solvent Atoms	533
Heterogen Atoms	57

Software

Software
Software Name	Purpose
MOSFLM	data reduction
MOLREP	phasing
REFMAC	refinement
SCALA	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.