7OFU

Structure of SARS-CoV-2 Papain-like protease PLpro in complex with 3, 4-Dihydroxybenzoic acid, methyl ester

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0332
Spacegroup name	P 32 2 1
Unit cell lengths	82.391, 82.391, 134.132
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.868 - 1.720
Rwork	0.175
R-free	0.20200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7nfv
RMSD bond length	0.016
RMSD bond angle	1.933
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.920	1.782
High resolution limit [Å]	1.720	1.720
Number of reflections	56596	5573
<I/σ(I)>	16.66
Completeness [%]	100.0
Redundancy	10.6	10.9
CC(1/2)	1.000	0.576

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	Co-crystallization with the compounds was achieved mixing 0.2 uL of protein solution (22 mg/mL) in 50 mM TRIS buffer (pH 8.0) containing 1 mM TCEP and 150 mM NaCl with 0.1 uL of reservoir solution consisting of 1.0M NaH2PO4/1.0MKH2PO4, 100mM Tris_HCl pH=7.5. This growth solution was equilibrated by sitting drop vapor diffusion against 80 uL reservoir solution. Prior to crystallization 100 nL droplets of 10 mM compound solutions in DMSO were applied to the wells of SwissCI 96-well plates (2-well) and subsequently dried in vacuum.