Experiment: 2QFF

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	protein solution: 24 mg/ml SCIN in 50 mM NaCl, 20 mM TRIS, pH 8.0 well solution: 35% (w/v) PEG 1000, 0.1 M PCB-buffer (0.04 M sodium propionate, 0.02 M sodium cacodylate, 0.04 M bis-tris-propane) pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
1.65	25.46

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 23.017	α = 90
b = 42.775	β = 90
c = 63.91	γ = 90

Symmetry
Space Group	P 21 21 21

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 4		2005-05-15	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-4	0.9793, 0.9795, 0.9763	ESRF	ID14-4

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	1.8	40		0.081	19.5	7.1		6281

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	1.8	1.9			0.425	3.7	7.5

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	1.8	35.56	5952	294	99.87	0.20221	0.20113	0.2259	RANDOM	21.935

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]
-0.03			-0.68		0.71

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.603
r_dihedral_angle_3_deg	13.996
r_dihedral_angle_1_deg	3.311
r_scangle_it	1.528
r_scbond_it	0.942
r_angle_refined_deg	0.792
r_mcangle_it	0.478
r_dihedral_angle_4_deg	0.364
r_mcbond_it	0.308
r_nbtor_refined	0.288

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.603
r_dihedral_angle_3_deg	13.996
r_dihedral_angle_1_deg	3.311
r_scangle_it	1.528
r_scbond_it	0.942
r_angle_refined_deg	0.792
r_mcangle_it	0.478
r_dihedral_angle_4_deg	0.364
r_mcbond_it	0.308
r_nbtor_refined	0.288
r_symmetry_hbond_refined	0.22
r_nbd_refined	0.175
r_symmetry_vdw_refined	0.15
r_xyhbond_nbd_refined	0.09
r_chiral_restr	0.064
r_bond_refined_d	0.006
r_gen_planes_refined	0.003

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	607
Nucleic Acid Atoms
Solvent Atoms	42
Heterogen Atoms

Software

Software
Software Name	Purpose
REFMAC	refinement
MOSFLM	data reduction
SCALA	data scaling
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.