Experiment: 6HDI

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2WHE

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.2	291	24-34% PEG 4000 200mM sodium acetate 50mM TRIS pH 7.5

Crystal Properties
Matthews coefficient	Solvent content
2.43	49.45

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 6M		2016-04-27	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03	0.97625	Diamond	I03

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	2.03	52.64	99.6	0.131	0.153	0.077	0.992	7.5	3.7		29676

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.03	2.07	99.2		0.829	0.965	0.488	0.525		3.8

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	2WHE	2.03	52.64	28168	1480	99.48	0.20879	0.20536	0.27283	RANDOM	29.14

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]
-0.04		-0.22	0.05		0.05

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.503
r_dihedral_angle_4_deg	21.193
r_dihedral_angle_3_deg	17.096
r_dihedral_angle_1_deg	9.285
r_long_range_B_refined	6.438
r_long_range_B_other	6.438
r_scangle_other	4.913
r_mcangle_it	3.397
r_mcangle_other	3.396
r_scbond_it	3.245

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.503
r_dihedral_angle_4_deg	21.193
r_dihedral_angle_3_deg	17.096
r_dihedral_angle_1_deg	9.285
r_long_range_B_refined	6.438
r_long_range_B_other	6.438
r_scangle_other	4.913
r_mcangle_it	3.397
r_mcangle_other	3.396
r_scbond_it	3.245
r_scbond_other	3.244
r_mcbond_it	2.485
r_mcbond_other	2.469
r_angle_refined_deg	1.505
r_angle_other_deg	0.98
r_chiral_restr	0.081
r_bond_refined_d	0.013
r_gen_planes_refined	0.008
r_bond_other_d	0.001
r_gen_planes_other	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