Experiment: 6QAU

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		293.15	22.5% PEG 3350, 0.2 M sodium citrate, pH 5.9, 0.1 M bis-tris, pH 5.75, 5% glycerol

Crystal Properties
Matthews coefficient	Solvent content
2.93	58.07

Symmetry
Space Group	P 31 2 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 PILATUS3 2M		2018-06-08	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06DA	1.000	SLS	X06DA

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	2.48	58.5	100	0.136	0.998	11.5	9.8		40240			47

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	2.48	2.61	100		0.998	0.711	2.2	9.8

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	4WNO	2.48	58.5	38110	2088	99.98	0.19776	0.19559	0.2366	RANDOM	57.774

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]
-0.69	-0.35		-0.69		2.25

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.51
r_dihedral_angle_4_deg	23.842
r_dihedral_angle_3_deg	15.849
r_dihedral_angle_1_deg	7.029
r_long_range_B_refined	6.726
r_long_range_B_other	6.725
r_mcangle_it	3.999
r_mcangle_other	3.998
r_scangle_other	3.71
r_mcbond_it	2.285

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.51
r_dihedral_angle_4_deg	23.842
r_dihedral_angle_3_deg	15.849
r_dihedral_angle_1_deg	7.029
r_long_range_B_refined	6.726
r_long_range_B_other	6.725
r_mcangle_it	3.999
r_mcangle_other	3.998
r_scangle_other	3.71
r_mcbond_it	2.285
r_mcbond_other	2.285
r_scbond_it	2.134
r_scbond_other	2.134
r_angle_refined_deg	1.12
r_angle_other_deg	0.853
r_chiral_restr	0.06
r_bond_refined_d	0.011
r_gen_planes_refined	0.008
r_gen_planes_other	0.002
r_bond_other_d	0.001
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