7FCM

Crystal structure of Moraxella catarrhalis enoyl-ACP-reductase (FabI) in complex with NAD and Triclosan

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR-H
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2016-08-11
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.54
Spacegroup name	P 2 21 21
Unit cell lengths	75.520, 78.560, 89.230
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.480 - 2.220
R-factor	0.1767
Rwork	0.174
R-free	0.23710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7fc8
RMSD bond length	0.007
RMSD bond angle	1.530
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.250
High resolution limit [Å]	2.210	6.000	2.210
Rmerge	0.119	0.054	0.553
Rmeas	0.138	0.063	0.697
Rpim	0.067	0.031	0.416
Total number of observations	100946
Number of reflections	26533	1451	685
<I/σ(I)>	8.3
Completeness [%]	97.3	96.8	51
Redundancy	3.8	3.8	2.1
CC(1/2)		0.997	0.657

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	0.2M calcium chloride, 0.1M HEPES buffer, 22% PEG 400, 10-folds of NADH cofactor, triclosan inhibitor