Experiment: 2FHG

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1Q5Q	PDB entry 1Q5Q

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5.7	293	8% PEG 6000, 50 mM sodium citrate, pH 5.7, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.51	50.97

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 173.327	α = 90
b = 113.802	β = 113.93
c = 200.133	γ = 90

Symmetry
Space Group	P 1 21 1

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	77	CCD	ADSC QUANTUM 4		2005-02-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X25	1.0	NSLS	X25

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	3.2	50	80.3	0.058	21.9		86867	91407	2	2

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	3.2	3.31	0.544

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 1Q5Q	3.23	50	2	91407	86867	4537	79.58	0.244	0.24448	0.24337	0.26611	RANDOM	99.863

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]
2.58		0.4	2.13		-4.38

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.506
r_dihedral_angle_4_deg	20.527
r_dihedral_angle_3_deg	17.57
r_dihedral_angle_1_deg	4.555
r_angle_refined_deg	1.161
r_symmetry_vdw_refined	0.599
r_symmetry_hbond_refined	0.556
r_nbtor_refined	0.308
r_nbd_refined	0.253
r_xyhbond_nbd_refined	0.158

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.506
r_dihedral_angle_4_deg	20.527
r_dihedral_angle_3_deg	17.57
r_dihedral_angle_1_deg	4.555
r_angle_refined_deg	1.161
r_symmetry_vdw_refined	0.599
r_symmetry_hbond_refined	0.556
r_nbtor_refined	0.308
r_nbd_refined	0.253
r_xyhbond_nbd_refined	0.158
r_chiral_restr	0.07
r_bond_refined_d	0.01
r_gen_planes_refined	0.003
r_mcbond_it
r_mcangle_it
r_scbond_it
r_scangle_it

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	46620
Nucleic Acid Atoms
Solvent Atoms	226
Heterogen Atoms

Software

Software
Software Name	Purpose
REFMAC	refinement
CBASS	data collection
SCALEPACK	data scaling
CNS	phasing

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.