6T77

Crystal structure of Klebsiella pneumoniae FabG(NADPH-dependent) NADP-complex at 1.75 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-17
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.96862
Spacegroup name	C 2 2 21
Unit cell lengths	68.723, 118.842, 119.759
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.880 - 1.750
R-factor	0.1596
Rwork	0.158
R-free	0.19380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1q7b
RMSD bond length	0.017
RMSD bond angle	1.853
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.880	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.034	0.380
Rpim	0.026	0.297
Number of reflections	47966	2647
<I/σ(I)>	15	2
Completeness [%]	96.8	99.3
Redundancy	3.8	3.8
CC(1/2)	0.998	0.861

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.2	297	9.5 mg/ml protein solution mixed with NADP+ at 11.5 mM concentration Well solution: 0.1 M phosphate-citrate 4.2 pH 40 %v/v PEG 300