1OF0

CRYSTAL STRUCTURE OF BACILLUS SUBTILIS COTA AFTER 1H SOAKING WITH ABTS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE BW7B
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	BW7B
Temperature [K]	110
Detector technology	IMAGE PLATE
Collection date	2002-09-15
Detector	MARRESEARCH
Spacegroup name	P 31 2 1
Unit cell lengths	102.278, 102.278, 136.247
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	100.000 - 2.450
R-factor	0.197
Rwork	0.197
R-free	0.25200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gsk
RMSD bond length	0.006
RMSD bond angle	1.400
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.140	2.540
High resolution limit [Å]	2.450	2.450
Rmerge	0.075	0.321
Number of reflections	30797
<I/σ(I)>	5.9	1.95
Completeness [%]	99.9	93.8
Redundancy	5	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6		pH 6.00