Experiment: 3EJE

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	0.1 M Na HEPES, 0.25 M NaCl, 0.15 M Li2SO4, 19% PEG 4000, 0.2% n-heptyl b-D-thioglucopyranoside, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.53	51.41

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 61.2	α = 109.3
b = 92	β = 90.8
c = 108	γ = 90.1

Symmetry
Space Group	P 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		2008-03-08	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X10SA	0.98089	SLS	X10SA

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Sym 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	2.1	50	97	0.074	13.51	3.9	129867	125956			29.3

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.1	2.15	95.1		0.366	4.7	3.9	8703

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (All)	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	FOURIER SYNTHESIS	THROUGHOUT	2.1	19.95	129867	120465	6295	97.8	0.24215	0.24048	0.27431	RANDOM	33.179

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]
-0.33	-0.13	-0.68	0.37	2.18	1.38

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.998
r_dihedral_angle_3_deg	15.126
r_dihedral_angle_4_deg	14.906
r_dihedral_angle_1_deg	7.06
r_scangle_it	0.991
r_mcangle_it	0.786
r_angle_refined_deg	0.64
r_scbond_it	0.623
r_mcbond_it	0.444
r_nbtor_refined	0.302

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.998
r_dihedral_angle_3_deg	15.126
r_dihedral_angle_4_deg	14.906
r_dihedral_angle_1_deg	7.06
r_scangle_it	0.991
r_mcangle_it	0.786
r_angle_refined_deg	0.64
r_scbond_it	0.623
r_mcbond_it	0.444
r_nbtor_refined	0.302
r_nbd_refined	0.185
r_symmetry_hbond_refined	0.177
r_symmetry_vdw_refined	0.169
r_xyhbond_nbd_refined	0.127
r_chiral_restr	0.052
r_bond_refined_d	0.004
r_gen_planes_refined	0.003

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	14612
Nucleic Acid Atoms
Solvent Atoms	806
Heterogen Atoms	395

Software

Software
Software Name	Purpose
XDS	data scaling
Coot	model building
REFMAC	refinement
XDS	data reduction
XSCALE	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.