4MUY

IspH in complex with pyridin-4-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	70.190, 80.460, 110.890
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 1.800
R-factor	0.17941
Rwork	0.177
R-free	0.22350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ke8
RMSD bond length	0.008
RMSD bond angle	1.348
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]	40.000	1.900
High resolution limit [Å]	1.800	1.800
Number of reflections	58292
<I/σ(I)>	8.92	2.81
Completeness [%]	99.0	99.4
Redundancy	3.9

Crystallization Conditions

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