Experiment: 8EZV

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8	289	Sitting drops consisted of 0.23 uL A:0.23 uL B: A) 5.3 mg/mL Mpro + 0.9 mM ML2006a in in 20 mM Tris pH 7.3 + 3 mM TCEP + 3 % DMSO B) 20% v/v 2-Propanol, 0.1 M Tris pH 8.0, 5% w/v PEG 8000

Crystal Properties
Matthews coefficient	Solvent content
2.27	45.92

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	Flat Si Rh coated M0, Kirkpatrick-Baez flat bent Si M1 & M2	2022-10-29	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL12-2	1.03317	SSRL	BL12-2

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	1.8	64.07	99.6	0.145	0.156	0.058	0.995	8	7.2		29174

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	1.8	1.84		99.6	1.889	2.031	0.736	0.645		7.2

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	6LZE	1.8	54.67	27728	1401	99.47	0.18074	0.17875	0.22004	RANDOM	27.621

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]
-1.44			0.85		0.6

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	14.064
r_dihedral_angle_2_deg	11.906
r_dihedral_angle_1_deg	7.174
r_long_range_B_refined	6.508
r_long_range_B_other	6.407
r_scangle_other	4.673
r_mcangle_other	3.464
r_mcangle_it	3.462
r_scbond_it	3.13
r_scbond_other	3.13

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	14.064
r_dihedral_angle_2_deg	11.906
r_dihedral_angle_1_deg	7.174
r_long_range_B_refined	6.508
r_long_range_B_other	6.407
r_scangle_other	4.673
r_mcangle_other	3.464
r_mcangle_it	3.462
r_scbond_it	3.13
r_scbond_other	3.13
r_mcbond_it	2.462
r_mcbond_other	2.461
r_angle_refined_deg	1.479
r_angle_other_deg	0.5
r_chiral_restr	0.072
r_gen_planes_refined	0.008
r_bond_refined_d	0.007
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded