4CL8

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				RESERVOIR CONTAINED 1.7-2.7 M SODIUM ACETATE, 20-50 MM SODIUM CITRATE PH 4.5-5.0

Crystal Properties
Matthews coefficient	Solvent content
2.01	38.88

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		RIGAKU R-AXIS IV IMAGING PLATE		2011-03-21	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU MICROMAX-007 HF

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	2.2	44.71	100	0.196	7.4	3.2		49452

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	2.2	2.32	100		0.66	3	3.2

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	OTHER	THROUGHOUT	NONE	2.2	34.37	46913	2511	99.88	0.15168	0.14874	0.20696	RANDOM	19.555

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]
-1.54		-0.57	2.65		-0.57

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.887
r_dihedral_angle_4_deg	17.837
r_dihedral_angle_3_deg	15.052
r_dihedral_angle_1_deg	6.375
r_angle_other_deg	2.991
r_mcangle_it	2.281
r_angle_refined_deg	1.787
r_scbond_it	1.682
r_mcbond_it	1.382
r_mcbond_other	1.382

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.887
r_dihedral_angle_4_deg	17.837
r_dihedral_angle_3_deg	15.052
r_dihedral_angle_1_deg	6.375
r_angle_other_deg	2.991
r_mcangle_it	2.281
r_angle_refined_deg	1.787
r_scbond_it	1.682
r_mcbond_it	1.382
r_mcbond_other	1.382
r_chiral_restr	0.086
r_bond_refined_d	0.013
r_gen_planes_refined	0.008
r_bond_other_d	0.002
r_gen_planes_other	0.001
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_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded