Experiment: 2FB8

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	8% PEG 8000, 0.4 M LiCl, 0.1 M Tris, 0.02 M Bis-Tris Propane, 15% glycerol, 1 mM DTT, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 18K, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
2.85	56.86

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 95.638	α = 90
b = 95.638	β = 90
c = 159.222	γ = 90

Symmetry
Space Group	P 41 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	CCD	ADSC QUANTUM 315		2005-07-13	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL9-1	0.97946	SSRL	BL9-1

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	2.9	46.42	98.4	0.227	0.227	2.5	6	16843	16667

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)
	2.9	3.06	98.4		0.489	0.489	1.5	6.2	2360

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	2.9	46.42	16653	16653	840	97.87	0.203	0.203	0.199	0.291	RANDOM	26.017

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]
-0.39			-0.39		0.77

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.731
r_dihedral_angle_4_deg	21.658
r_dihedral_angle_3_deg	21.266
r_dihedral_angle_1_deg	8.557
r_scangle_it	3.132
r_angle_refined_deg	2.219
r_scbond_it	1.947
r_mcangle_it	1.595
r_mcbond_it	0.888
r_nbtor_refined	0.342

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.731
r_dihedral_angle_4_deg	21.658
r_dihedral_angle_3_deg	21.266
r_dihedral_angle_1_deg	8.557
r_scangle_it	3.132
r_angle_refined_deg	2.219
r_scbond_it	1.947
r_mcangle_it	1.595
r_mcbond_it	0.888
r_nbtor_refined	0.342
r_nbd_refined	0.276
r_symmetry_vdw_refined	0.23
r_xyhbond_nbd_refined	0.184
r_symmetry_hbond_refined	0.146
r_chiral_restr	0.13
r_bond_refined_d	0.02
r_gen_planes_refined	0.007

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	4134
Nucleic Acid Atoms
Solvent Atoms	36
Heterogen Atoms	68

Software

Software
Software Name	Purpose
SCALA	data scaling
MOLREP	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction
MOSFLM	data reduction
CCP4	data scaling

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.