Experiment: 2RFM

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.4	286	20% Glycerol, 2M Ammoniumsulfate, 1% 1,3-butanediole, 20mM HEPES, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 286K

Crystal Properties
Matthews coefficient	Solvent content
2.97	58.59

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 101.002	α = 90
b = 101.002	β = 90
c = 174.483	γ = 120

Symmetry
Space Group	P 64 2 2

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	180	CCD	MARMOSAIC 225 mm CCD		2006-07-12	M	SINGLE WAVELENGTH
2	1	x-ray	180	IMAGE PLATE	RIGAKU		2006-02-12	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	BESSY BEAMLINE 14.2	0.9238	BESSY	14.2
2	ROTATING ANODE	RIGAKU	1.5418

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	1.65	48.472	93	0.055	0.055	7.2	9.9		58965	3	3	19.96

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1,2	1.65	1.74	66.9		0.323	0.353	2.4	6.2	6052

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	SAD	THROUGHOUT	1.65	20	58909	3022	92.76	0.15695	0.157	0.156	0.178	RANDOM	45.827

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]
-0.24	-0.12		-0.24		0.35

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.345
r_dihedral_angle_4_deg	17.591
r_dihedral_angle_3_deg	12.034
r_dihedral_angle_1_deg	4.592
r_scangle_it	2.342
r_mcangle_it	1.754
r_scbond_it	1.605
r_angle_refined_deg	1.373
r_mcbond_it	1.17
r_nbtor_refined	0.322

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.345
r_dihedral_angle_4_deg	17.591
r_dihedral_angle_3_deg	12.034
r_dihedral_angle_1_deg	4.592
r_scangle_it	2.342
r_mcangle_it	1.754
r_scbond_it	1.605
r_angle_refined_deg	1.373
r_mcbond_it	1.17
r_nbtor_refined	0.322
r_symmetry_vdw_refined	0.289
r_nbd_refined	0.245
r_symmetry_hbond_refined	0.238
r_xyhbond_nbd_refined	0.204
r_chiral_restr	0.1
r_bond_refined_d	0.014
r_gen_planes_refined	0.006

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2909
Nucleic Acid Atoms
Solvent Atoms	479
Heterogen Atoms	111

Software

Software
Software Name	Purpose
SCALA	data scaling
SHELX	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction
CrystalClear	data collection
MOSFLM	data reduction
SHELXD	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.