Experiment: 2B9R

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1FIN	PDB ENTRY 1FIN

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8	293	pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
3.17	61.25

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 117.169	�� = 90
b = 117.169	�� = 90
c = 197.685	�� = 120

Symmetry
Space Group	P 62 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	100	CCD	ADSC QUANTUM 4		2004-08-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	CHESS BEAMLINE A1	0.920	CHESS	A1

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	2.9	29.3	98.1	0.081	12.7	6.39	18101	18101

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	2.9	3	99.7		0.38	4.8	6.59

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	PDB ENTRY 1FIN	2.9	20	16278	16278	1773	98.16	0.24928	0.24928	0.243	0.30795	RANDOM	88.674

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]

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.787
r_dihedral_angle_3_deg	21.407
r_dihedral_angle_4_deg	18.974
r_mcangle_it	6.46
r_dihedral_angle_1_deg	6.05
r_scangle_it	5.753
r_mcbond_it	4.653
r_scbond_it	3.634
r_angle_refined_deg	1.363
r_symmetry_hbond_refined	0.376

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.787
r_dihedral_angle_3_deg	21.407
r_dihedral_angle_4_deg	18.974
r_mcangle_it	6.46
r_dihedral_angle_1_deg	6.05
r_scangle_it	5.753
r_mcbond_it	4.653
r_scbond_it	3.634
r_angle_refined_deg	1.363
r_symmetry_hbond_refined	0.376
r_nbtor_refined	0.342
r_nbd_refined	0.316
r_xyhbond_nbd_refined	0.297
r_symmetry_vdw_refined	0.234
r_chiral_restr	0.091
r_bond_refined_d	0.011
r_gen_planes_refined	0.005

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3936
Nucleic Acid Atoms
Solvent Atoms	94
Heterogen Atoms

Software

Software
Software Name	Purpose
REFMAC	refinement
DENZO	data reduction
d*TREK	data scaling
PHASER	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.