Experiment: 3ET7

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION			VAPOR DIFFUSION

Crystal Properties
Matthews coefficient	Solvent content
3.33	63.08

Symmetry
Space Group	P 4 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	RIGAKU RAXIS IV++			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RU200	1.542

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	2.7	30	97.7	0.071	0.071		7.2	12183	12183

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)
	2.7	2.8	98.8		0.764	0.764	2.9	6.8	1198

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (All)	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	FOURIER SYNTHESIS	THROUGHOUT	2.7	30	12183	11596	587	97.86	0.25068	0.25068	0.24664	0.3283	RANDOM	61.703

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]
-1.13			-1.13		2.27

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	11.769
r_scangle_it	5.696
r_scbond_it	3.576
r_angle_refined_deg	2.973
r_mcangle_it	2.675
r_mcbond_it	1.448
r_symmetry_hbond_refined	0.431
r_symmetry_vdw_refined	0.329
r_nbd_refined	0.328
r_xyhbond_nbd_refined	0.246

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	11.769
r_scangle_it	5.696
r_scbond_it	3.576
r_angle_refined_deg	2.973
r_mcangle_it	2.675
r_mcbond_it	1.448
r_symmetry_hbond_refined	0.431
r_symmetry_vdw_refined	0.329
r_nbd_refined	0.328
r_xyhbond_nbd_refined	0.246
r_chiral_restr	0.18
r_bond_refined_d	0.032
r_gen_planes_refined	0.012
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_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded