3UV7

Ec_IspH in complex with buta-2,3-dienyl diphosphate (1300)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-07-12
Detector	PSI PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	70.400, 80.510, 111.730
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.600
R-factor	0.16214
Rwork	0.160
R-free	0.20966
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ke8
RMSD bond length	0.023
RMSD bond angle	2.356
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]	50.000	1.700
High resolution limit [Å]	1.600	1.600
Rmerge	0.053	0.339
Number of reflections	84071
<I/σ(I)>	16.3	4.5
Completeness [%]	99.7	99.9

Crystallization Conditions

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