Experiment: 3FEH

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	25% PEG3350, 0.2M ammonium sulfate, 0.1M Bis-Tris, pH 6.5, vapor diffusion, sitting drop, temperature 291K
2	VAPOR DIFFUSION, HANGING DROP	6	291	30% PEG3350, 0.2M ammonium sulfate, 0.1M Bis-Tris, pH 6, vapor diffusion, hanging drop, temperature 291K

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 118.055	α = 90
b = 52.38	β = 106.45
c = 65.023	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	CCD	ADSC QUANTUM 315		2007-12-05	M	SINGLE WAVELENGTH
2	1	x-ray	100	CCD	MARMOSAIC 300 mm CCD			M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 23-ID-B	0.96863	APS	23-ID-B
2	SYNCHROTRON	APS BEAMLINE 19-ID	0.97923, 0.97940	APS	19-ID

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	1.9	50	91.1	0.083		3.1		27553

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)
	1.9	1.97	53.8		0.377		1.7	1607

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	MAD	THROUGHOUT	1.9	37.01	27536	1374	91.106	0.211	0.209	0.255	RANDOM	26.335

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]
0.63		0.925	0.223		-0.33

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.209
r_dihedral_angle_3_deg	14.474
r_dihedral_angle_4_deg	13.435
r_dihedral_angle_1_deg	6.236
r_scangle_it	2.914
r_mcangle_it	2.572
r_scbond_it	1.882
r_angle_other_deg	1.802
r_mcbond_it	1.669
r_angle_refined_deg	1.474

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.209
r_dihedral_angle_3_deg	14.474
r_dihedral_angle_4_deg	13.435
r_dihedral_angle_1_deg	6.236
r_scangle_it	2.914
r_mcangle_it	2.572
r_scbond_it	1.882
r_angle_other_deg	1.802
r_mcbond_it	1.669
r_angle_refined_deg	1.474
r_mcbond_other	0.471
r_chiral_restr	0.084
r_bond_refined_d	0.016
r_gen_planes_refined	0.007
r_bond_other_d	0.002
r_gen_planes_other	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2847
Nucleic Acid Atoms
Solvent Atoms	136
Heterogen Atoms	3

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
SOLVE	phasing
RESOLVE	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction

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.