Experiment: 6HTR

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5CZ4

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.8	293	20 mM MgAC2, 13% MPD, 0.1 M MES

Crystal Properties
Matthews coefficient	Solvent content
3.67	66.52

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 EIGER X 16M		2016-06-18	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06SA	1.0	SLS	X06SA

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	2.6	50	97	0.071	9.9	3		317160

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	2.6	2.7	99.3		0.51	2

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	5CZ4	2.6	15	299769	15777	96.61	0.19526	0.1937	0.22473	RANDOM	67.846

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]
-1.67		-1.66	0.07		2.21

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	37.241
r_dihedral_angle_2_deg	35.293
r_sphericity_bonded	24.341
r_dihedral_angle_3_deg	15.845
r_dihedral_angle_4_deg	15.218
r_dihedral_angle_1_deg	5.826
r_long_range_B_refined	5.235
r_long_range_B_other	5.188
r_mcangle_it	4.647
r_mcangle_other	4.647

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	37.241
r_dihedral_angle_2_deg	35.293
r_sphericity_bonded	24.341
r_dihedral_angle_3_deg	15.845
r_dihedral_angle_4_deg	15.218
r_dihedral_angle_1_deg	5.826
r_long_range_B_refined	5.235
r_long_range_B_other	5.188
r_mcangle_it	4.647
r_mcangle_other	4.647
r_scangle_other	4.071
r_mcbond_it	3.45
r_mcbond_other	3.449
r_scbond_it	3.244
r_scbond_other	3.244
r_rigid_bond_restr	1.284
r_angle_refined_deg	1.208
r_angle_other_deg	0.945
r_chiral_restr	0.07
r_bond_refined_d	0.007
r_gen_planes_refined	0.004
r_bond_other_d	0.002
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