Experiment: 5MF6

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3K35

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5.7	293	1.6 M (NH4)2SO4, 10% PEG 400, Bis-Tris buffer pH 5.7

Crystal Properties
Matthews coefficient	Solvent content
2.59	52.45

Symmetry
Space Group	P 63

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		2016-06-28	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	BESSY BEAMLINE 14.1	0.9184	BESSY	14.1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	Rrim I (All)	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	1.87	45.65	99.8	0.14	12.14	10.3		56118		1.93

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Rrim I (All)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.87	1.98	99.1		1.32		10.2

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	3K35	1.87	45.65	53308	2810	99.82	0.19141	0.18988	0.21957	RANDOM	32.836

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]
-8.6			-8.6		17.21

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.336
r_dihedral_angle_4_deg	17.744
r_dihedral_angle_3_deg	15.616
r_long_range_B_refined	7.601
r_long_range_B_other	7.6
r_dihedral_angle_1_deg	6.54
r_scangle_other	6.111
r_mcangle_it	4.363
r_mcangle_other	4.363
r_scbond_it	4.358

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.336
r_dihedral_angle_4_deg	17.744
r_dihedral_angle_3_deg	15.616
r_long_range_B_refined	7.601
r_long_range_B_other	7.6
r_dihedral_angle_1_deg	6.54
r_scangle_other	6.111
r_mcangle_it	4.363
r_mcangle_other	4.363
r_scbond_it	4.358
r_scbond_other	4.357
r_mcbond_it	3.408
r_mcbond_other	3.4
r_angle_refined_deg	2.324
r_angle_other_deg	1.301
r_chiral_restr	0.141
r_bond_refined_d	0.022
r_gen_planes_refined	0.012
r_bond_other_d	0.003
r_gen_planes_other	0.002
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