Experiment: 6RZQ

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.4	298	24% w/v PEG 1500 20% v/v glycerol

Crystal Properties
Matthews coefficient	Solvent content
2.48	50.46

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	PIXEL	DECTRIS PILATUS3 6M		2017-06-05	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	1.81	43.26	99.9	0.057	0.062	0.024	0.99	12.65	6.5		78727			38.74

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	1.81	1.84	99.8		1.523	1.65	0.63	0.72	1.1	6.7

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	5mkr	1.81	37.47	74723	3923	99.82	0.19381	0.19217	0.22403	RANDOM	50.732

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]
-3.74			4.55		-0.81

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.784
r_dihedral_angle_4_deg	17.941
r_dihedral_angle_3_deg	12.312
r_long_range_B_refined	9.101
r_long_range_B_other	9.093
r_scangle_other	7.499
r_dihedral_angle_1_deg	5.814
r_mcangle_it	5.523
r_mcangle_other	5.522
r_scbond_it	5.118

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.784
r_dihedral_angle_4_deg	17.941
r_dihedral_angle_3_deg	12.312
r_long_range_B_refined	9.101
r_long_range_B_other	9.093
r_scangle_other	7.499
r_dihedral_angle_1_deg	5.814
r_mcangle_it	5.523
r_mcangle_other	5.522
r_scbond_it	5.118
r_scbond_other	5.117
r_mcbond_it	4.123
r_mcbond_other	4.123
r_angle_refined_deg	1.491
r_angle_other_deg	1.296
r_chiral_restr	0.073
r_bond_refined_d	0.008
r_gen_planes_refined	0.007
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