Experiment: 2V1T

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7		PEG 6000, AMMONIUM CHLORIDE, PH 7.0

Crystal Properties
Matthews coefficient	Solvent content
1.7	30

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 CCD	MIRRORS	2004-03-04	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SPRING-8 BEAMLINE BL40B2		SPring-8	BL40B2

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	1.9	50	98.9	0.06	24.2	3.1		9958

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	1.9	1.98	93.2		0.19	8.4	2.6

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 (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MAD	THROUGHOUT	1.92	32.6	8906	879	97.5	0.184	0.178	0.1838	0.24	0.2422	RANDOM	14.86

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]
1.12		0.37	-0.07		-0.89

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.479
r_dihedral_angle_4_deg	17.881
r_dihedral_angle_3_deg	17.369
r_dihedral_angle_1_deg	5.08
r_scangle_it	2.874
r_scbond_it	2.124
r_angle_refined_deg	1.423
r_mcbond_it	1.121
r_mcangle_it	1.116
r_angle_other_deg	1.032

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.479
r_dihedral_angle_4_deg	17.881
r_dihedral_angle_3_deg	17.369
r_dihedral_angle_1_deg	5.08
r_scangle_it	2.874
r_scbond_it	2.124
r_angle_refined_deg	1.423
r_mcbond_it	1.121
r_mcangle_it	1.116
r_angle_other_deg	1.032
r_symmetry_vdw_other	0.275
r_nbd_refined	0.22
r_xyhbond_nbd_refined	0.219
r_symmetry_vdw_refined	0.204
r_symmetry_hbond_refined	0.182
r_nbd_other	0.172
r_nbtor_refined	0.165
r_nbtor_other	0.098
r_chiral_restr	0.085
r_bond_refined_d	0.012
r_gen_planes_refined	0.004
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded