7UUP

SARS-CoV-2 Main Protease S144A (Mpro S144A) in Complex with Nirmatrelvir (PF-07321332)

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	45.451, 63.962, 105.160
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.080 - 2.000
R-factor	0.1938
Rwork	0.191
R-free	0.23720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lze
RMSD bond length	0.007
RMSD bond angle	1.488
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]	105.160	37.050	2.110
High resolution limit [Å]	2.000	6.320	2.000
Rmerge		0.033	1.223
Rmeas	0.112	0.039	1.427
Rpim	0.057	0.020	0.724
Total number of observations	77254	2449	11060
Number of reflections	21186	740	3023
<I/σ(I)>	7.8	22.7	1.2
Completeness [%]	99.2	96.4	99.3
Redundancy	3.6	3.3	3.7

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 ML1001 in in 20 mM Tris pH 7.3 + 3 mM TCEP + 3 % DMSO B) 0.1 M MES pH 6.5, 10% PEG20000