1W8E

3D structure of CotA incubated with hydrogen peroxide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-3
Synchrotron site	ESRF
Beamline	ID14-3
Temperature [K]	100
Detector technology	CCD
Spacegroup name	P 31 2 1
Unit cell lengths	102.720, 102.720, 137.348
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.030 - 2.200
R-factor	0.163
Rwork	0.161
R-free	0.19900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gsk
RMSD bond length	0.020
RMSD bond angle	1.523
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0003)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.000	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.060	0.320
Number of reflections	42921
<I/σ(I)>	21.7	3.89
Completeness [%]	99.9	100
Redundancy	4.3	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.5		pH 5.50