Experiment: 9AYD

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	Other		Wild type structure

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	4.5	292	0.1M Sodium Acetate (pH 4.5), 30% PEG smear low

Crystal Properties
Matthews coefficient	Solvent content
2.18	43.64

Symmetry
Space Group	P 21 21 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	Rh coated collimating mirrors, K-B focusing mirrors	2022-06-09	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL12-2	0.97946	SSRL	BL12-2

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	1.53	38.861	99.2	0.06	0.063	1	22.25	12.8		40271

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.53	1.57			2.375	2.467	0.75

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	1.53	38.86	38258	2014	99.18	0.1832	0.18093	0.1893	0.2259	0.2347	RANDOM	28.962

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]
-0.96			1.63		-0.67

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	15.29
r_dihedral_angle_1_deg	5.166
r_dihedral_angle_2_deg	4.756
r_long_range_B_refined	3.278
r_long_range_B_other	2.981
r_rigid_bond_restr	2.653
r_scangle_other	2.523
r_mcangle_it	2.23
r_mcangle_other	2.229
r_scbond_it	1.845

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	15.29
r_dihedral_angle_1_deg	5.166
r_dihedral_angle_2_deg	4.756
r_long_range_B_refined	3.278
r_long_range_B_other	2.981
r_rigid_bond_restr	2.653
r_scangle_other	2.523
r_mcangle_it	2.23
r_mcangle_other	2.229
r_scbond_it	1.845
r_scbond_other	1.844
r_mcbond_it	1.595
r_mcbond_other	1.578
r_angle_refined_deg	1.137
r_angle_other_deg	0.403
r_chiral_restr	0.062
r_gen_planes_refined	0.005
r_bond_refined_d	0.004
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_dihedral_angle_4_deg
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_sphericity_free
r_sphericity_bonded