3UV3

Ec_IspH in complex with but-2-ynyl diphosphate (1086)

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	2011-05-23
Detector	PSI PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	70.230, 80.400, 111.950
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 1.600
R-factor	0.16986
Rwork	0.167
R-free	0.22057
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ke8
RMSD bond length	0.021
RMSD bond angle	2.133
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC (5.5.0072)
Refinement software	REFMAC (5.5.0072)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	1.700
High resolution limit [Å]	1.600	1.600
Rmerge	0.053	0.559
Number of reflections	81563
<I/σ(I)>	14.6	2.6
Completeness [%]	96.9	91.5

Crystallization Conditions

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