Experiment: 6GU7

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4YC6

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		277	CONDITIONS AROUND 0.1M TRIS/BICINE (PH8.5), 10% PEG8K, 20% ETHYLENE GLYCOL PROTEIN AT 10-12 MG/ML, 0.5mM INHIBITOR

Crystal Properties
Matthews coefficient	Solvent content
2.47	50.12

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	PIXEL	DECTRIS PILATUS 6M		2017-05-08	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04-1	0.92819	Diamond	I04-1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	2.75	87.35	99.8	0.09	8.8	3.8		45022

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.75	87.35	99.5		0.8	1.4	3.8

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	4YC6	2.75	87.35	42835	2187	99.68	0.2292	0.22691	0.2737	RANDOM	73.119

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]
2.38		-0.28	-3.06		0.7

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.155
r_dihedral_angle_4_deg	20.086
r_dihedral_angle_3_deg	19.603
r_long_range_B_refined	11.675
r_long_range_B_other	11.675
r_scangle_other	8.029
r_mcangle_other	8.019
r_mcangle_it	8.018
r_dihedral_angle_1_deg	6.267
r_mcbond_it	5.129

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.155
r_dihedral_angle_4_deg	20.086
r_dihedral_angle_3_deg	19.603
r_long_range_B_refined	11.675
r_long_range_B_other	11.675
r_scangle_other	8.029
r_mcangle_other	8.019
r_mcangle_it	8.018
r_dihedral_angle_1_deg	6.267
r_mcbond_it	5.129
r_mcbond_other	5.125
r_scbond_it	4.995
r_scbond_other	4.994
r_angle_other_deg	3.653
r_angle_refined_deg	1.54
r_chiral_restr	0.087
r_bond_refined_d	0.011
r_gen_planes_other	0.007
r_gen_planes_refined	0.006
r_bond_other_d
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