4MUX

IspH in complex with pyridin-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	69.780, 80.820, 111.250
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 1.700
R-factor	0.20892
Rwork	0.207
R-free	0.24116
RMSD bond length	0.016
RMSD bond angle	1.793
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	1.800
High resolution limit [Å]	1.700	1.700
Number of reflections	66547
<I/σ(I)>	14.44	2.38
Completeness [%]	95.3	95.2
Redundancy	5.3

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