6K23

NAD+ bound structure of enoyl-acyl carrier protein reductase (FabI) from Acinetobacter baumanii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 5C (4A)
Synchrotron site	PAL/PLS
Beamline	5C (4A)
Temperature [K]	100
Detector technology	CCD
Collection date	2016-10-27
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97940
Spacegroup name	P 41
Unit cell lengths	83.183, 83.183, 174.240
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.490 - 2.800
R-factor	0.2228
Rwork	0.219
R-free	0.29080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nqz
RMSD bond length	0.005
RMSD bond angle	1.362
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.850
High resolution limit [Å]	2.800	7.590	2.800
Rmerge	0.058	0.034	0.373
Rmeas	0.066	0.039	0.462
Rpim	0.032	0.019	0.267
Total number of observations	104143
Number of reflections	28104	1227	1313
<I/σ(I)>	17.4
Completeness [%]	96.1	81.5	91
Redundancy	3.7	4.2	2.4
CC(1/2)		0.996	0.307

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	7	287	0.1 M HEPES pH 7.0 , 7% MPD