6YX8

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	6YX7

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	Morpheus screen condition E12: 37.5% v/v Precipitant mix 4: 25% v/v MPD; 25% PEG 1000; 25% w/v PEG 3350; 0.1M Buffer system 3: 1.0M Tris (base); bicine, pH 8.5 0.12M Additives: 0.3M ethylene glycols

Crystal Properties
Matthews coefficient	Solvent content
2.66	53.7

Symmetry
Space Group	C 2 2 21

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		2018-09-07	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04-1	0.91587	Diamond	I04-1

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	1.831	90.144	95.7	0.126	0.137	0.053	0.996	9.3	6.6		87249			26.15

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	1.831	1.941	58.3		1.278	1.278	0.524	0.599	1.5

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	6YX7	1.831	90.144	87257	4339	87.265	0.161	0.1595	0.1983	32.791

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]
0.262			-0.452		0.19

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.274
r_dihedral_angle_4_deg	18.567
r_dihedral_angle_3_deg	14.545
r_dihedral_angle_other_3_deg	13.127
r_lrange_it	6.711
r_lrange_other	6.338
r_dihedral_angle_1_deg	5.18
r_scangle_it	4.005
r_scangle_other	4.005
r_mcangle_other	2.558

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.274
r_dihedral_angle_4_deg	18.567
r_dihedral_angle_3_deg	14.545
r_dihedral_angle_other_3_deg	13.127
r_lrange_it	6.711
r_lrange_other	6.338
r_dihedral_angle_1_deg	5.18
r_scangle_it	4.005
r_scangle_other	4.005
r_mcangle_other	2.558
r_mcangle_it	2.556
r_scbond_it	2.521
r_scbond_other	2.521
r_mcbond_it	1.749
r_mcbond_other	1.745
r_angle_refined_deg	1.547
r_angle_other_deg	1.351
r_nbd_other	0.255
r_symmetry_xyhbond_nbd_refined	0.255
r_symmetry_nbd_refined	0.239
r_xyhbond_nbd_other	0.224
r_nbd_refined	0.213
r_xyhbond_nbd_refined	0.208
r_symmetry_nbd_other	0.182
r_nbtor_refined	0.162
r_symmetry_xyhbond_nbd_other	0.135
r_ncsr_local_group_6	0.111
r_ncsr_local_group_5	0.102
r_ncsr_local_group_1	0.099
r_ncsr_local_group_4	0.096
r_ncsr_local_group_2	0.095
r_ncsr_local_group_3	0.092
r_symmetry_nbtor_other	0.086
r_chiral_restr	0.083
r_bond_refined_d	0.01
r_gen_planes_refined	0.008
r_bond_other_d	0.001
r_gen_planes_other	0.001