Experiment: 6OO6

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	MPEG 2000, ammonium sulphate, sodium cacodylate

Crystal Properties
Matthews coefficient	Solvent content
2.24	45.11

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		2019-02-21	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 22-BM	1.00	APS	22-BM

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	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	2.1	45.09	95.51	0.1	0.035	0.996	16.6	8.4		15319		1.5	14.1

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.1	2.152	96.51		0.164	0.055	0.992	11.9	8.6

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	MOLECULAR REPLACEMENT	THROUGHOUT	2.1	45.09	15319	711	95.51	0.16311	0.16046	0.22432	RANDOM	15.421

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]
25.89			-15.52		-10.37

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.949
r_dihedral_angle_4_deg	23.734
r_dihedral_angle_3_deg	17.246
r_dihedral_angle_1_deg	5.701
r_long_range_B_refined	2.906
r_long_range_B_other	2.87
r_angle_refined_deg	1.521
r_angle_other_deg	1.396
r_scangle_other	0.721
r_mcangle_it	0.564

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.949
r_dihedral_angle_4_deg	23.734
r_dihedral_angle_3_deg	17.246
r_dihedral_angle_1_deg	5.701
r_long_range_B_refined	2.906
r_long_range_B_other	2.87
r_angle_refined_deg	1.521
r_angle_other_deg	1.396
r_scangle_other	0.721
r_mcangle_it	0.564
r_mcangle_other	0.564
r_scbond_it	0.469
r_scbond_other	0.445
r_mcbond_it	0.323
r_mcbond_other	0.321
r_chiral_restr	0.077
r_bond_refined_d	0.008
r_gen_planes_refined	0.008
r_gen_planes_other	0.006
r_bond_other_d	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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded