Experiment: 1TOV

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.5		pH 6.50

Crystal Properties
Matthews coefficient	Solvent content
2.82	56.4

Symmetry
Space Group	P 61 2 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	MARRESEARCH		2001-06-10	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 17-ID		APS	17-ID

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.77	50	100				12627		0.001

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	1.77	1.88	91.9

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	SAS	THROUGHOUT	1.77	48.8	11598	627	96.34	0.21319	0.21081	0.2587	RANDOM	27.051

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]
-0.21	-0.11		-0.21		0.32

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	4.535
r_scangle_it	3.105
r_scbond_it	1.813
r_mcangle_it	1.255
r_angle_refined_deg	1.012
r_mcbond_it	0.654
r_nbd_refined	0.169
r_symmetry_hbond_refined	0.152
r_symmetry_vdw_refined	0.134
r_xyhbond_nbd_refined	0.1

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	4.535
r_scangle_it	3.105
r_scbond_it	1.813
r_mcangle_it	1.255
r_angle_refined_deg	1.012
r_mcbond_it	0.654
r_nbd_refined	0.169
r_symmetry_hbond_refined	0.152
r_symmetry_vdw_refined	0.134
r_xyhbond_nbd_refined	0.1
r_chiral_restr	0.075
r_bond_refined_d	0.007
r_gen_planes_refined	0.004
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_gen_planes_other
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded