2WF5

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1O08	PDB ENTRY 1O08

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
2.01	38.25

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	1.3	20	84.8	0.06	8.5	2.5		45520		3

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	1.3	1.37	47.2		0.24	2.7	1.8

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 1O08	1.3	20	43252	2256	83.98	0.1736	0.17262	0.19173	RANDOM	10.212

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]
1.13			-1.23		0.09

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.781
r_dihedral_angle_4_deg	19.47
r_dihedral_angle_3_deg	12.409
r_dihedral_angle_1_deg	5.886
r_sphericity_free	4.919
r_scangle_it	3.545
r_sphericity_bonded	2.511
r_scbond_it	2.27
r_angle_refined_deg	1.501
r_mcangle_it	1.469

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.781
r_dihedral_angle_4_deg	19.47
r_dihedral_angle_3_deg	12.409
r_dihedral_angle_1_deg	5.886
r_sphericity_free	4.919
r_scangle_it	3.545
r_sphericity_bonded	2.511
r_scbond_it	2.27
r_angle_refined_deg	1.501
r_mcangle_it	1.469
r_angle_other_deg	1.059
r_rigid_bond_restr	1.025
r_mcbond_it	0.916
r_mcbond_other	0.415
r_chiral_restr	0.205
r_bond_refined_d	0.011
r_gen_planes_refined	0.006
r_bond_other_d	0.004
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