2WF6

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2WF5	PDB ENTRY 2WF5

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.2		19-21 % PEG 3350 AND 50 MM MG ACETATE, pH 7.2

Crystal Properties
Matthews coefficient	Solvent content
1.93	35.72

Symmetry
Space Group	P 21 21 21

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 CCD	GE211		M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-2		ESRF	ID14-2

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	1.4	20	99.1	0.1	7.3	3.8		43021		3	11.9

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	1.4	1.44	99.4		0.37	2.2	3.5

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 (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 2WF5	1.4	20	40773	2155	98.5	0.163	0.161	0.191	RANDOM	11.19

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]
0.61			0.21		-0.82

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.1
r_dihedral_angle_4_deg	16.241
r_dihedral_angle_3_deg	11.55
r_sphericity_free	6.551
r_dihedral_angle_1_deg	5.185
r_sphericity_bonded	4.943
r_scangle_it	3.444
r_scbond_it	2.271
r_mcangle_it	1.533
r_angle_refined_deg	1.395

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.1
r_dihedral_angle_4_deg	16.241
r_dihedral_angle_3_deg	11.55
r_sphericity_free	6.551
r_dihedral_angle_1_deg	5.185
r_sphericity_bonded	4.943
r_scangle_it	3.444
r_scbond_it	2.271
r_mcangle_it	1.533
r_angle_refined_deg	1.395
r_angle_other_deg	1.133
r_rigid_bond_restr	1.125
r_mcbond_it	1.013
r_mcbond_other	0.669
r_chiral_restr	0.155
r_bond_refined_d	0.011
r_gen_planes_refined	0.006
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other