4DAF

Crystal structure of B. anthracis DHPS with compound 19

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	2011-11-23
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 62 2 2
Unit cell lengths	98.371, 98.371, 263.131
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.348 - 2.501
R-factor	0.237
Rwork	0.236
R-free	0.26980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tws
RMSD bond length	0.008
RMSD bond angle	1.142
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	2.540
High resolution limit [Å]	2.500	6.780	2.500
Rmerge	0.070	0.041	0.233
Number of reflections	24748
<I/σ(I)>	11.8	38.788	6.465
Completeness [%]	92.0	85	59.3
Redundancy	11.7	8.9	8.2

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