4NIL

Crystal structure of B. anthracis DHPS with compound 5: 4-[(trifluoromethyl)sulfanyl]benzamide

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	99.739, 99.739, 263.296
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.110 - 2.180
R-factor	0.2291
Rwork	0.226
R-free	0.28040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tws
RMSD bond length	0.007
RMSD bond angle	1.065
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	2.260
High resolution limit [Å]	2.180	4.700	2.180
Rmerge	0.074
Number of reflections	35835
<I/σ(I)>	11.7
Completeness [%]	86.3	97.8	65.6
Redundancy	11	11.7	6.3

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