Experiment: 2FRX

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.6	293	15%(w/v) PEG 8000, 50mM mono-potassium dihydrogen phosphate, 10mM BaCl2 or 15% PEG 5000 MME, sodium acetate pH 4.6, 0.2M ammonium sulfate, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.54	51.59

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 67.706	α = 88.33
b = 87.126	β = 76.79
c = 95.048	γ = 90.19

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	MAR CCD 165 mm	Mirror followed by asymmetrically cut Si-111 monochromator	2003-09-19	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	MAX II BEAMLINE I711	0.962	MAX II	I711

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	2.9	30	97.9	0.103	9.13	3.22	46876	45870		-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	2.9	3	97.5		0.551	2.14	3.2	4493

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	SAD	THROUGHOUT	2.9	29.03	46791	45743	2314	97.76	0.234	0.234	0.231	0.282	RANDOM	65.522

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	0.01	0.04	0.03	-0.05	-0.11

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.807
r_dihedral_angle_3_deg	22.484
r_dihedral_angle_4_deg	18.281
r_dihedral_angle_1_deg	7.613
r_scangle_it	2.524
r_angle_refined_deg	1.758
r_scbond_it	1.661
r_mcangle_it	0.798
r_mcbond_it	0.532
r_nbtor_refined	0.326

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.807
r_dihedral_angle_3_deg	22.484
r_dihedral_angle_4_deg	18.281
r_dihedral_angle_1_deg	7.613
r_scangle_it	2.524
r_angle_refined_deg	1.758
r_scbond_it	1.661
r_mcangle_it	0.798
r_mcbond_it	0.532
r_nbtor_refined	0.326
r_nbd_refined	0.264
r_symmetry_hbond_refined	0.264
r_symmetry_vdw_refined	0.201
r_xyhbond_nbd_refined	0.196
r_chiral_restr	0.124
r_bond_refined_d	0.022
r_gen_planes_refined	0.006

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	14266
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms

Software

Software
Software Name	Purpose
REFMAC	refinement
PDB_EXTRACT	data extraction
XDS	data reduction
XSCALE	data scaling
SHELXD	phasing
SOLVE	phasing

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.