Experiment: 7CI7

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3UHM

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	8.5	293	0.03M Diethylene glycol 0.03M Triethylene glycol 0.03M Tetraethylene glycol 0.03M Pentaethylene glycol 0.1M Tris - BICINE pH 8.5 20 % v/v PEG 500 MME 10 % w/v PEG 20000

Crystal Properties
Matthews coefficient	Solvent content
2.28	46.16

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	PIXEL	DECTRIS PILATUS 200K		2020-02-14	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU MICROMAX-007 HF	1.54056

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	2.1	22.17	99.9	0.194	5.92	4.7		17500

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	2.1	2.18	100		0.561	1.67	4.7

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	MOLECULAR REPLACEMENT	THROUGHOUT	3UHM	2.1	22.17	16517	957	99.79	0.19689	0.19388	0.24964	RANDOM	23.751

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		0.01	-0.02		-0.04

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.241
r_dihedral_angle_3_deg	15.383
r_dihedral_angle_4_deg	15.354
r_dihedral_angle_1_deg	7.508
r_long_range_B_refined	7.069
r_long_range_B_other	7.067
r_scangle_other	3.757
r_mcangle_it	2.929
r_mcangle_other	2.928
r_scbond_it	2.316

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.241
r_dihedral_angle_3_deg	15.383
r_dihedral_angle_4_deg	15.354
r_dihedral_angle_1_deg	7.508
r_long_range_B_refined	7.069
r_long_range_B_other	7.067
r_scangle_other	3.757
r_mcangle_it	2.929
r_mcangle_other	2.928
r_scbond_it	2.316
r_scbond_other	2.315
r_mcbond_it	1.828
r_mcbond_other	1.827
r_angle_refined_deg	1.663
r_angle_other_deg	1.339
r_chiral_restr	0.081
r_bond_refined_d	0.009
r_gen_planes_refined	0.007
r_gen_planes_other	0.002
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