5GWY

Structure of Main Protease from Human Coronavirus NL63: Insights for Wide Spectrum Anti-Coronavirus Drug Design

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BSRF BEAMLINE 1W2B
Synchrotron site	BSRF
Beamline	1W2B
Temperature [K]	100
Detector technology	CCD
Collection date	2013-10-13
Detector	MAR CCD 165 mm
Wavelength(s)	1.0000
Spacegroup name	P 41 21 2
Unit cell lengths	87.255, 87.255, 212.061
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.483 - 2.852
R-factor	0.2016
Rwork	0.199
R-free	0.24720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tlo
RMSD bond length	0.013
RMSD bond angle	1.335
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.10_2155: ???))

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.850
Number of reflections	19967
<I/σ(I)>	21.5
Completeness [%]	100.0
Redundancy	14.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	291	0.1 M Sodium Citrate Tribasic dihydrate, 1.0 M Ammonium Phosphate Monobasie