Experiment: 6IOA

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	6IO9

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	5.6	298	0.05M MES pH 5.6, 2.45M (NH4)2SO4 and 0.1M MgCl2

Crystal Properties
Matthews coefficient	Solvent content
2.05	40.08

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	CCD	OXFORD ONYX CCD		2018-03-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU	1.5418

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	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	2.15	24.65	98.4	0.066	0.996	9.9	2.3		10655		4.3

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.15	2.21	97.1		0.15	0.869	4.3	1.4

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	6IO9	2.15	24.65	10151	500	98.02	0.16529	0.16288	0.21211	RANDOM	12.852

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]
0.08		0.15	-0.42		0.22

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.333
r_dihedral_angle_4_deg	14.366
r_dihedral_angle_3_deg	13.715
r_dihedral_angle_1_deg	6.352
r_long_range_B_other	4.634
r_long_range_B_refined	4.588
r_scangle_other	2.93
r_mcangle_it	2.261
r_mcangle_other	2.261
r_angle_refined_deg	2.116

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.333
r_dihedral_angle_4_deg	14.366
r_dihedral_angle_3_deg	13.715
r_dihedral_angle_1_deg	6.352
r_long_range_B_other	4.634
r_long_range_B_refined	4.588
r_scangle_other	2.93
r_mcangle_it	2.261
r_mcangle_other	2.261
r_angle_refined_deg	2.116
r_angle_other_deg	1.922
r_scbond_it	1.85
r_scbond_other	1.836
r_mcbond_other	1.366
r_mcbond_it	1.365
r_chiral_restr	0.12
r_bond_refined_d	0.017
r_gen_planes_other	0.015
r_gen_planes_refined	0.011
r_bond_other_d	0.007
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