4DB7

Crystal structure of B. anthracis DHPS with compound 25

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	2011-11-13
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 62 2 2
Unit cell lengths	99.695, 99.695, 263.431
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.780 - 2.500
R-factor	0.2333
Rwork	0.232
R-free	0.26960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tws
RMSD bond length	0.012
RMSD bond angle	1.349
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.590
High resolution limit [Å]	2.500	5.380	2.500
Rmerge	0.057	0.043	0.166
Number of reflections	23895
<I/σ(I)>	17.4	28.456	8.947
Completeness [%]	86.4	93.2	44.9
Redundancy	9.4	8.9	6.8

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