9BRW

SARS-CoV-2 Papain-like Protease (PLpro) with Fragment 7

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2020-08-25
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.978
Spacegroup name	P 21 21 21
Unit cell lengths	98.825, 119.858, 125.390
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.680 - 2.500
R-factor	0.1924
Rwork	0.190
R-free	0.23673
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.738
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	2.540
High resolution limit [Å]	2.500	6.780	2.500
Rmerge	0.166	0.049	0.550
Rmeas	0.177	0.052	0.594
Rpim	0.060	0.016	0.221
Total number of observations	426721
Number of reflections	52230	2831	2584
<I/σ(I)>	4.5
Completeness [%]	99.9	99.9	99.9
Redundancy	8.2	9	6.8
CC(1/2)	0.988	0.999	0.663

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.2M magnesium formate, 15-25% PEG3350