Experiment: 1VCL

X-RAY DIFFRACTION

Crystal Properties
Matthews coefficient	Solvent content
2.02	38.48

Symmetry
Space Group	P 1 21 1

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 QUANTUM 4		2003-05-31	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PHOTON FACTORY BEAMLINE BL-6A	1.00000	Photon Factory	BL-6A

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	1.7	26.2				92828	92828

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	1.7	1.79	100

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	SIRAS	THROUGHOUT	1.7	26.17	88165	4642	99.94	0.167	0.167	0.16519	0.20116	RANDOM	13.29

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]
-0.39		0.64	0.64		-0.07

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.58
r_scangle_it	3.215
r_scbond_it	2.006
r_mcangle_it	1.485
r_angle_refined_deg	1.365
r_mcbond_it	0.837
r_angle_other_deg	0.79
r_symmetry_vdw_other	0.331
r_nbd_other	0.252
r_metal_ion_refined	0.215

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.58
r_scangle_it	3.215
r_scbond_it	2.006
r_mcangle_it	1.485
r_angle_refined_deg	1.365
r_mcbond_it	0.837
r_angle_other_deg	0.79
r_symmetry_vdw_other	0.331
r_nbd_other	0.252
r_metal_ion_refined	0.215
r_nbd_refined	0.198
r_symmetry_hbond_refined	0.165
r_xyhbond_nbd_refined	0.158
r_symmetry_vdw_refined	0.085
r_chiral_restr	0.084
r_nbtor_other	0.082
r_bond_refined_d	0.011
r_gen_planes_refined	0.005
r_bond_other_d	0.002
r_gen_planes_other	0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_hbond_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded