7U92

SARS-CoV-2 Main Protease (Mpro) in Complex with ML1006a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-02-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 21 21 2
Unit cell lengths	45.529, 64.264, 104.823
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.040 - 1.800
R-factor	0.1737
Rwork	0.172
R-free	0.20740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lze
RMSD bond length	0.010
RMSD bond angle	1.690
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	104.823	35.016	1.900
High resolution limit [Å]	1.800	5.690	1.800
Rmerge		0.050	0.866
Rmeas	0.098	0.059	0.987
Rpim	0.046	0.029	0.463
Total number of observations	127506	4121	17255
Number of reflections	29103	1005	4185
<I/σ(I)>	9.6	22.4	1.9
Completeness [%]	99.5	97.1	99.2
Redundancy	4.4	4.1	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289.15	Sitting drops consisted of 0.2 uL A:0.2 uL B: A) 5.2 mg/mL + 0.9 mM ML1006a in in 20 mM Tris pH 7.3 + 3 mM TCEP + 3 % DMSO, B) MES pH 6.5, 8 % PEG20000