7UUG

SARS-CoV-2 Main Protease S144A (Mpro S144A) 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	2022-03-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 21 21 2
Unit cell lengths	63.613, 45.462, 104.749
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.940 - 2.000
R-factor	0.1853
Rwork	0.182
R-free	0.24040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lze
RMSD bond length	0.008
RMSD bond angle	1.591
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]	104.749	34.916	2.110
High resolution limit [Å]	2.000	6.320	2.000
Rmerge		0.026	1.269
Rmeas	0.067	0.029	1.374
Rpim	0.026	0.012	0.521
Total number of observations	142206	4427	20933
Number of reflections	21242	764	3047
<I/σ(I)>	13.2	40.3	1.5
Completeness [%]	99.9	99.4	100
Redundancy	6.7	5.8	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289.15	Sitting drops consisted of 0.19 uL A:0.19 uL B: A) 5.1 mg/mL Mpro S144A + 0.9 mM ML1006a in in 20 mM Tris pH 7.3 + 3 mM TCEP + 3 % DMSO B) 0.1 M MES pH 6.5, 10% PEG20000