Experiment: 3FK3

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	MICROBATCH	7.5	291	10% PEG 3350, 100 mM Na, Tartrate, 20% glycerol, pH 7.5, microbatch, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
2.62	53

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 84.725	�� = 90
b = 84.725	�� = 90
c = 288.212	�� = 120

Symmetry
Space Group	P 65 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	298	CCD	ADSC QUANTUM 210		2004-06-15	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.3.1	1.11587, 0.9795, 1.0199	ALS	8.3.1

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	2.3	20	95.8	0.063		6.3		24936	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	2.3	2.42	92.8		0.368		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	2.3	20	24936	1323	93.03	0.22394	0.22217	0.25746	RANDOM	32.672

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]
-1.87	-0.93		-1.87		2.8

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.368
r_dihedral_angle_4_deg	15.738
r_dihedral_angle_3_deg	14.944
r_dihedral_angle_1_deg	6
r_angle_refined_deg	0.989
r_symmetry_vdw_refined	0.946
r_scangle_it	0.799
r_mcangle_it	0.551
r_scbond_it	0.521
r_mcbond_it	0.33

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.368
r_dihedral_angle_4_deg	15.738
r_dihedral_angle_3_deg	14.944
r_dihedral_angle_1_deg	6
r_angle_refined_deg	0.989
r_symmetry_vdw_refined	0.946
r_scangle_it	0.799
r_mcangle_it	0.551
r_scbond_it	0.521
r_mcbond_it	0.33
r_nbtor_refined	0.304
r_nbd_refined	0.184
r_xyhbond_nbd_refined	0.105
r_symmetry_hbond_refined	0.077
r_chiral_restr	0.071
r_bond_refined_d	0.006
r_gen_planes_refined	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3471
Nucleic Acid Atoms
Solvent Atoms	207
Heterogen Atoms

Software

Software
Software Name	Purpose
ADSC	data collection
SOLVE	phasing
REFMAC	refinement
HKL-2000	data reduction
HKL-2000	data scaling

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.