5CG2

Crystal structure of E. coli FabI bound to the thiocarbamoylated benzodiazaborine inhibitor 35b.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-06-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97950
Spacegroup name	P 61 2 2
Unit cell lengths	79.913, 79.913, 323.789
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	69.210 - 2.110
R-factor	0.2039
Rwork	0.202
R-free	0.24130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5cfz
RMSD bond length	0.012
RMSD bond angle	1.492
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	69.210	39.656	2.230
High resolution limit [Å]	2.110	6.680	2.110
Rmerge		0.032	0.115
Rmeas	0.049
Rpim	0.012	0.008	0.030
Total number of observations	624835	20988	69022
Number of reflections	36240
<I/σ(I)>	42.6	64.5	18.1
Completeness [%]	99.3	99.5	95
Redundancy	17.2	15.3	14

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	0.1M citrate pH 7.0, 0.1M ammonium sulfate, 22%w/v PEG 2000