Experiment: 2FGH

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	8		crystals were grown from drops containing a 1:1 ratio of 34% saturated ammonium sulfate solution, 100mM Tris-HCL reservoir solution, pH 8.0, VAPOR DIFFUSION

Crystal Properties
Matthews coefficient	Solvent content
3.24	62.04

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 167.344	α = 90
b = 167.344	β = 90
c = 149.883	γ = 90

Symmetry
Space Group	P 4 21 2

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	AREA DETECTOR				M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	MAX II BEAMLINE I711	0.957	MAX II	I711

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.8	30	100		3.2	52123	52123

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2.8	2.9	97

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	2.8	30	52123	52123	2650	98.62	0.243	0.243	0.242	0.265	RANDOM	57.155

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]
-0.4			-0.4		0.8

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.777
r_angle_other_deg	1.415
r_angle_refined_deg	1.361
r_symmetry_vdw_refined	0.306
r_nbd_other	0.252
r_symmetry_vdw_other	0.249
r_symmetry_hbond_refined	0.228
r_nbd_refined	0.22
r_xyhbond_nbd_refined	0.176
r_nbtor_other	0.087

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.777
r_angle_other_deg	1.415
r_angle_refined_deg	1.361
r_symmetry_vdw_refined	0.306
r_nbd_other	0.252
r_symmetry_vdw_other	0.249
r_symmetry_hbond_refined	0.228
r_nbd_refined	0.22
r_xyhbond_nbd_refined	0.176
r_nbtor_other	0.087
r_chiral_restr	0.074
r_bond_refined_d	0.011
r_gen_planes_other	0.011
r_gen_planes_refined	0.007
r_bond_other_d	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	11266
Nucleic Acid Atoms
Solvent Atoms	50
Heterogen Atoms	62

Software

Software
Software Name	Purpose
MOSFLM	data reduction
SCALA	data scaling
AMoRE	phasing
REFMAC	refinement
CCP4	data scaling

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 R01GM133198.