8CB3

SARS-CoV Macro domain complexed with 3-(N-morpholino)propanesulfonic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Collection date	2008-12-14
Detector	ADSC QUANTUM 4
Wavelength(s)	0.933400
Spacegroup name	P 1 21 1
Unit cell lengths	37.285, 55.405, 108.671
Unit cell angles	90.00, 91.70, 90.00

Refinement procedure

Resolution	36.210 - 1.572
R-factor	0.1805
Rwork	0.179
R-free	0.20270
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.140
Data reduction software	autoPROC (1.0.5 (20221121))
Data scaling software	Aimless
Phasing software	MOLREP (11.9.02)
Refinement software	BUSTER (2.10.4)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.210	1.590
High resolution limit [Å]	1.570	1.570
Rmerge	0.080	0.480
Rmeas	0.099	0.608
Rpim	0.050	0.370
Number of reflections	61227	2731
<I/σ(I)>	10.7
Completeness [%]	99.2	89.2
Redundancy	3.7	2.5
CC(1/2)	0.990	0.710

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	0.1 M Imidazole, 0.9 M NaCitrate, pH 7.9 0.2 M MOPS