Experiment: 5T3L

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7	293	Precipitant: 40 mM sodium cacodylate pH 7.0, 12 mM spermine tetrachloride, 80 mM NaCl, 10%(v/v) MPD; Well solution: 35% (v/v) MPD

Crystal Properties
Matthews coefficient	Solvent content
2.28	46

Symmetry
Space Group	P 21 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	RAYONIX MX300-HS		2016-04-10	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 22-ID	0.979	APS	22-ID

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	1.58	50	100	0.138	21.9	13.2		8220

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	1.58	1.64	100		1.307	2.1	10.6

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	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	SAD	THROUGHOUT	1.58	25.82	7793	427	84.7	0.15	0.148	0.186	RANDOM	16.34

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]
-0.48			-0.37		0.85

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	36.809
r_sphericity_bonded	13.061
r_long_range_B_refined	4.938
r_scangle_other	4.432
r_long_range_B_other	4.141
r_scbond_it	3.429
r_scbond_other	3.426
r_rigid_bond_restr	3.254
r_angle_other_deg	1.737
r_angle_refined_deg	1.665

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	36.809
r_sphericity_bonded	13.061
r_long_range_B_refined	4.938
r_scangle_other	4.432
r_long_range_B_other	4.141
r_scbond_it	3.429
r_scbond_other	3.426
r_rigid_bond_restr	3.254
r_angle_other_deg	1.737
r_angle_refined_deg	1.665
r_chiral_restr	0.09
r_gen_planes_refined	0.03
r_bond_refined_d	0.01
r_bond_other_d	0.004
r_gen_planes_other	0.004
r_dihedral_angle_1_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
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_mcbond_it
r_mcbond_other
r_mcangle_it
r_mcangle_other
r_scangle_it