4PZV

Crystal structure of Francisella tularensis HPPK-DHPS in complex with bisubstrate analog HPPK inhibitor J1D

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2012-05-18
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.00000
Spacegroup name	P 1 21 1
Unit cell lengths	42.945, 74.434, 69.758
Unit cell angles	90.00, 93.20, 90.00

Refinement procedure

Resolution	28.106 - 1.704
R-factor	0.2115
Rwork	0.210
R-free	0.25900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB entries 3UDE and 1TWS
RMSD bond length	0.009
RMSD bond angle	1.075
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.760
High resolution limit [Å]	1.700	3.660	1.700
Rmerge	0.087	0.034	0.405
Number of reflections	43013
<I/σ(I)>	8.7	41.4	1.9
Completeness [%]	90.0	99	72.1
Redundancy	3.5	5.2	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	292	PEG monomethyl ether 2000, NaCl, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 292K