6BND

Crystal structure of the intrinsic colistin resistance enzyme ICR(Mc) from Moraxella catarrhalis, catalytic domain, Thr315Ala mutant mono-zinc and phosphoethanolamine complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-10-20
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.27687
Spacegroup name	P 21 21 2
Unit cell lengths	74.520, 155.240, 66.410
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.800 - 1.660
R-factor	0.1517
Rwork	0.151
R-free	0.19220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6bne
RMSD bond length	0.017
RMSD bond angle	1.319
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX (phenix.phaser)
Refinement software	PHENIX ((dev_2733: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.800	1.680
High resolution limit [Å]	1.640	1.640
Rmerge	0.180	1.950
Rpim	0.044	0.827
Number of reflections	91550	6896
<I/σ(I)>	14.5	1.3
Completeness [%]	99.8	99.3
Redundancy	13.4	12.6
CC(1/2)	0.999	0.594

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	298	0.1 M MES pH 6, 22% (w/v) PEG 400, 2.5 mM zinc chloride, 5 mM phosphoethanolamine. Cryoprotectant paratone.