Experiment: 6S3F

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	5	293	0.1M citic acid 2.4M sodium formate

Crystal Properties
Matthews coefficient	Solvent content
3	58.96

Symmetry
Space Group	I 41 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	PIXEL	DECTRIS PILATUS 6M-F		2013-11-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29	0.99	ESRF	ID29

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rpim I (All)	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	1.68	54.45	99.6	0.035	0.02	24.7	7.1		15156			27.4

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rpim I (All)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.68	1.71	95.5		0.691	0.411	2.8	7.1

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	SAD	THROUGHOUT	1.68	19.37	13557	720	94.9	0.18392	0.18147	0.23093	RANDOM	39.791

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]
-0.06			-0.06		0.13

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.356
r_dihedral_angle_4_deg	22.332
r_dihedral_angle_3_deg	14.776
r_long_range_B_refined	13.074
r_long_range_B_other	13.06
r_scangle_other	9.713
r_dihedral_angle_1_deg	6.536
r_mcangle_other	6.393
r_mcangle_it	6.39
r_scbond_it	6.198

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.356
r_dihedral_angle_4_deg	22.332
r_dihedral_angle_3_deg	14.776
r_long_range_B_refined	13.074
r_long_range_B_other	13.06
r_scangle_other	9.713
r_dihedral_angle_1_deg	6.536
r_mcangle_other	6.393
r_mcangle_it	6.39
r_scbond_it	6.198
r_scbond_other	6.155
r_mcbond_it	4.479
r_mcbond_other	4.473
r_angle_refined_deg	2.306
r_angle_other_deg	1.186
r_chiral_restr	0.141
r_bond_refined_d	0.027
r_gen_planes_refined	0.012
r_bond_other_d	0.003
r_gen_planes_other	0.002
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded