Experiment: 7CI5

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	7.5	293	0.02M 1,6-Hexanediol 0.02M 1-Butanol 0.02M 1,2-Propanediol 0.02M 2-Propanol 0.02M 1,4-Butanediol 0.02M 1,3-Propanediol 0.1M Sodium HEPES - MOPS pH 7.5 20 % v/v PEG 500 MME 10 % w/v PEG 20000

Crystal Properties
Matthews coefficient	Solvent content
2.35	47.72

Symmetry
Space Group	P 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	RIGAKU RAXIS VII		2016-05-17	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU MICROMAX-007 HF	1.54184

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	2.5	22.78	96.4	0.113	6.9	3.28		40242

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	2.5	2.59	94.6		0.347	3	3.21

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	2.5	22.78	38331	1910	96.25	0.21393	0.21063	0.28254	RANDOM	38.279

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]
-0.03	-0.01	0.03	0.02	0.01	-0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.601
r_dihedral_angle_3_deg	18.582
r_dihedral_angle_4_deg	16.877
r_long_range_B_refined	7.975
r_long_range_B_other	7.974
r_dihedral_angle_1_deg	6.693
r_scangle_other	4.105
r_mcangle_it	3.808
r_mcangle_other	3.807
r_scbond_it	2.486

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.601
r_dihedral_angle_3_deg	18.582
r_dihedral_angle_4_deg	16.877
r_long_range_B_refined	7.975
r_long_range_B_other	7.974
r_dihedral_angle_1_deg	6.693
r_scangle_other	4.105
r_mcangle_it	3.808
r_mcangle_other	3.807
r_scbond_it	2.486
r_scbond_other	2.486
r_mcbond_it	2.329
r_mcbond_other	2.327
r_angle_refined_deg	1.536
r_angle_other_deg	1.405
r_chiral_restr	0.073
r_bond_refined_d	0.008
r_gen_planes_refined	0.006
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