9GIL

Crystal structure of SARS-CoV-2 Mpro with compound 12

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-05-27
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	48.605, 106.610, 55.375
Unit cell angles	90.00, 103.04, 90.00

Refinement procedure

Resolution	53.946 - 1.849
Rwork	0.192
R-free	0.23630
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	1.370
Data reduction software	autoPROC
Data scaling software	Aimless (0.7.9)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	53.946	53.946	1.846
High resolution limit [Å]	1.721	5.200	1.721
Rmerge	0.139	0.101	0.940
Rmeas	0.154	0.110	1.035
Rpim	0.065	0.044	0.430
Total number of observations	214887	12916	11888
Number of reflections	43129	2156	2156
<I/σ(I)>	5.24	9.71	1.38
Completeness [%]	88.2	99.6	52.7
Completeness (spherical) [%]	74.2	99.6	19.6
Completeness (ellipsoidal) [%]	88.2	99.6	52.7
Redundancy	4.98	5.99	5.51
CC(1/2)	0.985	0.986	0.673
Anomalous completeness (spherical)	72.4	99.5	19.6
Anomalous completeness	86.0	99.5	52.2
Anomalous redundancy	2.6	3.1	2.8
CC(ano)	-0.258	-0.273	-0.132
|DANO|/σ(DANO)	0.5	0.4	0.6

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
1.745 Å	0.999, 0.999, 0.999
1.721 Å	0.000, 0.000, 0.000
2.031 Å	0.036, 0.036, 0.036
Criteria used in determination of diffraction limits	local <I/sigmaI> ≥ 1.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	(NH4)2SO4: 1.6 M ; Dioxane: 10 %v/v ; MES: 0.1 M pH: 6.50