2C3S

Structure Of Sars Cov Main Proteinase At 1.9 A (Ph6.5)

Replaces:  2BW6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2004-11-04
Detector	ADSC CCD
Spacegroup name	P 21 21 2
Unit cell lengths	107.742, 44.882, 54.231
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.900
R-factor	0.2256
Rwork	0.226
R-free	0.26430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1uj1
RMSD bond length	0.006
RMSD bond angle	1.317
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	CNS
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.000	2.000
High resolution limit [Å]	1.900	1.900
Rmerge	0.080	0.310
Number of reflections	21035
<I/σ(I)>	4.6	5.9
Completeness [%]	98.2	88.2
Redundancy	8	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5		0.1 M MES PH 6.5 AND 0.6 M(NH4)2SO4