5KH5

Crystal Structure of Steptococcus pneumoniae Undecaprenyl pyrophosphate Synthase (UPPS) IN COMPLEX WITH ~{N}-(3-azanyl-3-oxidanylidene-propyl)-5-(1-benzothiophen-5-yl)-1-(phenylmethyl)-~{N}-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2011-03-30
Detector	MARRESEARCH
Wavelength(s)	1.0000
Spacegroup name	I 21 21 21
Unit cell lengths	59.451, 117.911, 179.693
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.630
R-factor	0.2417
Rwork	0.240
R-free	0.27421
RMSD bond length	0.005
RMSD bond angle	0.863
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.600
Number of reflections	17199
<I/σ(I)>	30.7
Completeness [%]	87.3
Redundancy	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		298	0.1M sodium cacodylate, pH 6.4, 0.12-0.24M sodium acetate. crystals were soaked overnight in mother liquor containing 5-10mM inhibitor