4MV5

IspH in complex with 6-chloropyridin-3-ylmethyl diphosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-12-05
Detector	PSI PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	70.130, 80.900, 111.890
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	14.870 - 1.900
R-factor	0.217
Rwork	0.215
R-free	0.24900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ke8
RMSD bond length	0.009
RMSD bond angle	1.362
Data reduction software	XDS
Data scaling software	XDS
Phasing software	REFMAC (5.7.0029)
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.000
High resolution limit [Å]	1.900	1.900
Number of reflections	50817
<I/σ(I)>	16.87	4.68
Completeness [%]	99.9	100
Redundancy	8.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5	293	0.1 M BIS-TRIS, 0.2 M ammonium sulfate, 25% PEG3350, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K