Experiment: 6I25

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5A8B

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		293	1.5-3 M Na malonate, 0.1 M Tris.acetate

Crystal Properties
Matthews coefficient	Solvent content
3.69	66.62

Symmetry
Space Group	P 64 2 2

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		2017-05-12	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04	0.9795	Diamond	I04

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.97	54.62	100	7.9	20.9		16503			17.5

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.97	2.02

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	5A8B	1.97	54.62	15792	674	99.91	0.17901	0.17692	0.2223	RANDOM	23.889

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]
-0.07	-0.04		-0.07		0.24

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.397
r_sphericity_free	28.691
r_dihedral_angle_3_deg	16.659
r_dihedral_angle_4_deg	13.279
r_sphericity_bonded	6.675
r_dihedral_angle_1_deg	6.409
r_long_range_B_refined	3.51
r_long_range_B_other	3.51
r_scangle_other	2.032
r_mcangle_other	1.884

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.397
r_sphericity_free	28.691
r_dihedral_angle_3_deg	16.659
r_dihedral_angle_4_deg	13.279
r_sphericity_bonded	6.675
r_dihedral_angle_1_deg	6.409
r_long_range_B_refined	3.51
r_long_range_B_other	3.51
r_scangle_other	2.032
r_mcangle_other	1.884
r_mcangle_it	1.882
r_rigid_bond_restr	1.765
r_angle_refined_deg	1.697
r_scbond_it	1.58
r_scbond_other	1.58
r_mcbond_it	1.418
r_mcbond_other	1.412
r_angle_other_deg	1.029
r_chiral_restr	0.116
r_bond_refined_d	0.014
r_gen_planes_refined	0.008
r_bond_other_d	0.002
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