7B6S

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	6Y61

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		293	KSCN, PEG 3350

Crystal Properties
Matthews coefficient	Solvent content
3.58	65.6

Symmetry
Space Group	P 31

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	93	PIXEL	DECTRIS PILATUS 2M-F		2019-08-17	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06DA	1.0077	SLS	X06DA

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	Rrim 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	1.85	42.72	99.8	0.105	0.998	14.42	6.75		361163			32.4

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Rrim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.85	1.96	98.8		1.045	0.99	1.77	6.01

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 (All)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	FREE R-VALUE	6Y61	1.923	42.714	317860	3205	99.782	0.15	0.1493	0.1757	28.073

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]
-7.491			-7.491		14.981

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.19
r_dihedral_angle_4_deg	20.32
r_dihedral_angle_3_deg	12.475
r_dihedral_angle_1_deg	7.724
r_lrange_it	5.116
r_lrange_other	4.948
r_scangle_it	3.607
r_scangle_other	3.607
r_mcangle_it	3.078
r_mcangle_other	3.078

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.19
r_dihedral_angle_4_deg	20.32
r_dihedral_angle_3_deg	12.475
r_dihedral_angle_1_deg	7.724
r_lrange_it	5.116
r_lrange_other	4.948
r_scangle_it	3.607
r_scangle_other	3.607
r_mcangle_it	3.078
r_mcangle_other	3.078
r_scbond_it	2.625
r_scbond_other	2.625
r_angle_other_deg	2.582
r_mcbond_it	2.301
r_mcbond_other	2.3
r_angle_refined_deg	1.643
r_nbd_other	0.272
r_symmetry_nbd_other	0.213
r_symmetry_nbd_refined	0.2
r_nbd_refined	0.187
r_nbtor_refined	0.166
r_xyhbond_nbd_refined	0.16
r_symmetry_xyhbond_nbd_refined	0.137
r_symmetry_nbtor_other	0.091
r_chiral_restr	0.078
r_symmetry_xyhbond_nbd_other	0.075
r_bond_other_d	0.035
r_metal_ion_refined	0.015
r_gen_planes_other	0.014
r_bond_refined_d	0.009
r_gen_planes_refined	0.009