3FEK

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2G7B	PDB entry 2G7B

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	0.1M Tris, 0.2M NaOAc, 24% PEG4000, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.21	44.38

Symmetry
Space Group	P 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARMOSAIC 300 mm CCD		2007-12-13	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 21-ID-G	0.97850	APS	21-ID-G

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	1.51	53.5	93.3	0.041	46.2	4.2		39062		1	29.6

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	1.51	1.56	70.5		0.232	4.5	3.4	2938

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB entry 2G7B	1.51	33.66	37100	1961	94.25	0.17579	0.17579	0.17385	0.18	0.21028	0.21	RANDOM	29.467

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]
-0.65	-0.57	0.36	-2.68	0.57	2.9

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.549
r_dihedral_angle_4_deg	16.387
r_dihedral_angle_3_deg	13.856
r_sphericity_free	5.885
r_dihedral_angle_1_deg	5.74
r_sphericity_bonded	5.069
r_scangle_it	3.006
r_mcangle_it	2.913
r_scbond_it	2.334
r_rigid_bond_restr	2.316

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.549
r_dihedral_angle_4_deg	16.387
r_dihedral_angle_3_deg	13.856
r_sphericity_free	5.885
r_dihedral_angle_1_deg	5.74
r_sphericity_bonded	5.069
r_scangle_it	3.006
r_mcangle_it	2.913
r_scbond_it	2.334
r_rigid_bond_restr	2.316
r_mcbond_it	2.141
r_angle_refined_deg	1.425
r_nbtor_refined	0.323
r_nbd_refined	0.232
r_symmetry_vdw_refined	0.211
r_xyhbond_nbd_refined	0.2
r_symmetry_hbond_refined	0.198
r_chiral_restr	0.093
r_bond_refined_d	0.013
r_gen_planes_refined	0.006
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other