Experiment: 5VFI

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	6.5	300	PEG 5000 MME ammonium sulfate MES pH 6.5

Crystal Properties
Matthews coefficient	Solvent content
2.3	46.62

Symmetry
Space Group	P 21 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	110	PIXEL	DECTRIS PILATUS 6M		2010-07-24	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06SA	1.00004	SLS	X06SA

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	1.59	60	100	0.069	21.2	7.8		40127		-3	14.6

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		THROUGHOUT	1.59	59.66	36493	3631	99.93	0.18867	0.18592	0.21576	RANDOM	13.999

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]
0.15			-0.04		-0.11

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.369
r_dihedral_angle_4_deg	14.959
r_dihedral_angle_3_deg	11.868
r_long_range_B_refined	6.555
r_long_range_B_other	6.438
r_dihedral_angle_1_deg	6.334
r_scangle_other	5.066
r_scbond_other	4.22
r_scbond_it	4.212
r_angle_other_deg	3.677

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.369
r_dihedral_angle_4_deg	14.959
r_dihedral_angle_3_deg	11.868
r_long_range_B_refined	6.555
r_long_range_B_other	6.438
r_dihedral_angle_1_deg	6.334
r_scangle_other	5.066
r_scbond_other	4.22
r_scbond_it	4.212
r_angle_other_deg	3.677
r_mcangle_it	2.623
r_mcangle_other	2.623
r_mcbond_it	2.114
r_mcbond_other	2.111
r_angle_refined_deg	1.906
r_chiral_restr	0.105
r_gen_planes_other	0.017
r_bond_refined_d	0.016
r_gen_planes_refined	0.012
r_bond_other_d
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded