4D8A

Crystal structure of B. anthracis DHPS with compound 21

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2011-11-23
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 62 2 2
Unit cell lengths	98.177, 98.177, 262.867
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.880 - 2.183
R-factor	0.2215
Rwork	0.219
R-free	0.25970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tws
RMSD bond length	0.007
RMSD bond angle	1.031
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	PHENIX (1.6.1_357)

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		0.054	0.242
Number of reflections	37033
<I/σ(I)>	7.9
Completeness [%]	92.7	98.6	60.1
Redundancy	12.5	11.9	9.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	hanging drop	9	291	Lithium sulfate, Bis-Tris propane, pH 9.0, hanging drop, temperature 291K