3KVF

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	9	298	0.1M BICINE, 2.4M Ammonium Sulfate, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.09	41.11

Symmetry
Space Group	H 3 2

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	mirrors	2009-03-30	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 23-ID-D	1.033	APS	23-ID-D

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	2.8	70.2	96.7	0.089	0.089	21.7	10.5		6996		2

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2.8	2.85	99.4		0.856	0.856	2.1	8.4

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	3IFW	2.8	40.72	6666	330	96.7	0.2442	0.24235	0.28407	RANDOM	109.927

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]
-1.91	-0.95		-1.91		2.86

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.31
r_dihedral_angle_3_deg	15.289
r_dihedral_angle_4_deg	14.994
r_dihedral_angle_1_deg	4.594
r_angle_refined_deg	0.888
r_scangle_it	0.592
r_scbond_it	0.419
r_nbtor_refined	0.29
r_mcangle_it	0.239
r_symmetry_vdw_refined	0.211

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.31
r_dihedral_angle_3_deg	15.289
r_dihedral_angle_4_deg	14.994
r_dihedral_angle_1_deg	4.594
r_angle_refined_deg	0.888
r_scangle_it	0.592
r_scbond_it	0.419
r_nbtor_refined	0.29
r_mcangle_it	0.239
r_symmetry_vdw_refined	0.211
r_nbd_refined	0.172
r_mcbond_it	0.137
r_xyhbond_nbd_refined	0.115
r_symmetry_hbond_refined	0.114
r_chiral_restr	0.056
r_bond_refined_d	0.006
r_gen_planes_refined	0.002
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
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded