4D8Z

Crystal structure of B. anthracis DHPS with compound 24

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	98.732, 98.732, 263.137
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.006 - 2.198
R-factor	0.2178
Rwork	0.215
R-free	0.26130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Apo structure pdb ID 1TWS
RMSD bond length	0.007
RMSD bond angle	0.999
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]	30.000	30.000	2.280
High resolution limit [Å]	2.198	4.730	2.198
Rmerge	0.127	0.071	0.360
Number of reflections	36164
<I/σ(I)>	7.7	22.041	3.69
Completeness [%]	91.3	96.6	61.8
Redundancy	11	10.6	7.5

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