8YQ8

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4DP3

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	MICROBATCH	4.6	297	0.1 M Sodium acetate, pH 4.6, 0.2 M Ammonium acetate, 12% Polyethylene glycol 4000

Crystal Properties
Matthews coefficient	Solvent content
2.59	52.55

Symmetry
Space Group	P 21 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CMOS	BRUKER PHOTON 100		2022-03-24	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	BRUKER TURBO X-RAY SOURCE	1.5418

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	2.1	26.1	99.32	0.082	0.998	13.5	5.9		88097

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	2.1	2.14	100		0.487	0.915	2.4	4.7

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 (All)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	2.1	26.096	87705	4422	99.352	0.197	0.1945	0.2404	RANDOM	33.374

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]
-0.144			0.037		0.108

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_6_deg	14.47
r_dihedral_angle_3_deg	14.045
r_dihedral_angle_2_deg	11.763
r_lrange_it	8.301
r_lrange_other	8.264
r_dihedral_angle_1_deg	7.46
r_scangle_it	5.847
r_scangle_other	5.847
r_mcangle_it	4.357
r_mcangle_other	4.357

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_6_deg	14.47
r_dihedral_angle_3_deg	14.045
r_dihedral_angle_2_deg	11.763
r_lrange_it	8.301
r_lrange_other	8.264
r_dihedral_angle_1_deg	7.46
r_scangle_it	5.847
r_scangle_other	5.847
r_mcangle_it	4.357
r_mcangle_other	4.357
r_scbond_it	3.795
r_scbond_other	3.787
r_mcbond_it	2.988
r_mcbond_other	2.987
r_dihedral_angle_other_2_deg	2.735
r_angle_refined_deg	1.834
r_angle_other_deg	0.613
r_nbd_other	0.224
r_symmetry_nbd_refined	0.223
r_nbd_refined	0.215
r_symmetry_nbd_other	0.191
r_nbtor_refined	0.19
r_xyhbond_nbd_refined	0.156
r_chiral_restr	0.089
r_symmetry_nbtor_other	0.083
r_symmetry_xyhbond_nbd_refined	0.079
r_symmetry_xyhbond_nbd_other	0.075
r_gen_planes_refined	0.01
r_bond_refined_d	0.009
r_bond_other_d	0.001
r_gen_planes_other	0.001