4NIR

Crystal structure of B. anthracis DHPS with compound 6: 3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]propan-1-ol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2012-11-01
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 62 2 2
Unit cell lengths	98.338, 98.338, 263.415
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.189 - 1.772
R-factor	0.1937
Rwork	0.192
R-free	0.22020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tws
RMSD bond length	0.006
RMSD bond angle	1.062
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.7.3_928)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.830
High resolution limit [Å]	1.770	3.810	1.770
Rmerge	0.089
Number of reflections	70993
<I/σ(I)>	10.7
Completeness [%]	94.8	93.2	71.6
Redundancy	11.2	11.2	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	291	Lithium sulfate, Bis-Tris propane, pH 9.0, vapor diffusion, hanging drop, temperature 291K