3SH0

Crystal Structure of E. coli undecaprenyl pyrophosphate synthase in complex with BPH-1065

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	298
Detector technology	CCD
Collection date	2010-06-06
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9787
Spacegroup name	P 21 21 21
Unit cell lengths	62.765, 68.724, 112.056
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.710 - 1.840
R-factor	0.1704
Rwork	0.168
R-free	0.21110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2e98
RMSD bond length	0.024
RMSD bond angle	1.901
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.870
High resolution limit [Å]	1.840	4.990	1.840
Rmerge	0.065	0.029	0.642
Number of reflections	42560
<I/σ(I)>	8.1
Completeness [%]	99.3	99.7	89.2
Redundancy	10	10	5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	50mM HEPES, pH 7.5, 5% PEG 4,000, vapor diffusion, hanging drop, temperature 298K