Experiment: 6EYE

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4O4T

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	1.6M AMMONIUM SULPHATE, 0.1M MES

Crystal Properties
Matthews coefficient	Solvent content
2.58	52.3

Symmetry
Space Group	H 3 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 PILATUS 6M-F		2016-07-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID30B	0.8556	ESRF	ID30B

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	1.7	45.41	99.8	0.043	0.045	0.013	0.999	28.3	19.6		18730	2	4

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	1.7	1.8	99.1		0.275	0.318	0.151	0.893		4.7

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	FOURIER SYNTHESIS	THROUGHOUT	4O4T	1.7	45.41	17859	866	99.81	0.1962	0.19373	0.25394	RANDOM	40.372

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]

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.592
r_dihedral_angle_4_deg	20.945
r_dihedral_angle_3_deg	16.139
r_long_range_B_refined	9.283
r_long_range_B_other	9.255
r_scangle_other	7.049
r_dihedral_angle_1_deg	5.659
r_mcangle_it	5.279
r_mcangle_other	5.276
r_scbond_it	4.656

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.592
r_dihedral_angle_4_deg	20.945
r_dihedral_angle_3_deg	16.139
r_long_range_B_refined	9.283
r_long_range_B_other	9.255
r_scangle_other	7.049
r_dihedral_angle_1_deg	5.659
r_mcangle_it	5.279
r_mcangle_other	5.276
r_scbond_it	4.656
r_scbond_other	4.649
r_mcbond_other	3.919
r_mcbond_it	3.916
r_angle_refined_deg	2.241
r_angle_other_deg	1.195
r_chiral_restr	0.147
r_bond_refined_d	0.023
r_gen_planes_refined	0.011
r_gen_planes_other	0.004
r_bond_other_d	0.003
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