1W6W

3D structure of CotA incubated with sodium azide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-3
Synchrotron site	ESRF
Beamline	ID14-3
Temperature [K]	110
Detector technology	CCD
Detector	MARRESEARCH
Spacegroup name	P 31 2 1
Unit cell lengths	101.831, 101.831, 137.360
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.280 - 2.200
R-factor	0.162
Rwork	0.160
R-free	0.19700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gsk
RMSD bond length	0.017
RMSD bond angle	1.549
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.000	2.320
High resolution limit [Å]	2.200	2.200
Rmerge	0.060	0.220
Number of reflections	42452
<I/σ(I)>	8.98	3.3
Completeness [%]	99.9	99.5
Redundancy	4.3	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.5		pH 5.50