Experiment: 3H1E

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5	289	0.1M Sodium acetate, 35% MPEG2000, 0.05M Ammonium sulfate, 1mM Magnesium chloride, 1:10 beryllium, 1:100 sodium fluoride, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 289K

Crystal Properties
Matthews coefficient	Solvent content
1.778725	30.849339

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 69.956	α = 90
b = 38.098	β = 106.95
c = 38.885	γ = 90

Symmetry
Space Group	C 1 2 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	IMAGE PLATE	RIGAKU RAXIS IV++	Mirrors	2007-11-21	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU MICROMAX-007	1.54

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	2.2	33.32	95.3	0.019	55.1	4.27		4888	1	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)
	2.2	2.28	91.8		0.029	39	4.36

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	3GWG	2.4	33.32	3613	167	96.33	0.15449	0.15137	0.22013	RANDOM	6.273

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]
0.07		0.05	0.14		-0.19

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39
r_dihedral_angle_4_deg	20.323
r_dihedral_angle_3_deg	14.085
r_dihedral_angle_1_deg	5.237
r_scangle_it	2.524
r_angle_other_deg	2.43
r_scbond_it	1.543
r_angle_refined_deg	1.395
r_mcangle_it	0.926
r_mcbond_it	0.481

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39
r_dihedral_angle_4_deg	20.323
r_dihedral_angle_3_deg	14.085
r_dihedral_angle_1_deg	5.237
r_scangle_it	2.524
r_angle_other_deg	2.43
r_scbond_it	1.543
r_angle_refined_deg	1.395
r_mcangle_it	0.926
r_mcbond_it	0.481
r_mcbond_other	0.098
r_chiral_restr	0.067
r_bond_refined_d	0.013
r_gen_planes_refined	0.005
r_bond_other_d	0.002
r_gen_planes_other	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	966
Nucleic Acid Atoms
Solvent Atoms	58
Heterogen Atoms	11

Software

Software
Software Name	Purpose
CrystalClear	data collection
PHASER	phasing
REFMAC	refinement
CrystalClear	data reduction
CrystalClear	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.