5CQJ

Crystal structure of E. coli undecaprenyl pyrophosphate synthase in complex with clomiphene

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-11-28
Detector	RAYONIX MX300HE
Wavelength(s)	0.978
Spacegroup name	P 21 21 21
Unit cell lengths	63.312, 68.488, 111.630
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.507 - 2.150
R-factor	0.1857
Rwork	0.183
R-free	0.24390
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.055
Data scaling software	xia2 (0.3.11)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.910	27.910	2.220
High resolution limit [Å]	2.150	8.860	2.150
Rmerge	0.083	0.016	0.452
Rpim	0.052	0.011	0.380
Total number of observations	84955	1320	3121
Number of reflections	25369
<I/σ(I)>	14.3	64	2
Completeness [%]	94.0	95.2	66.3
Redundancy	3.3	3.1	2.1
CC(1/2)	0.997	1.000	0.678

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	100 mM MES pH 6.5, 0.16 M calcium acetate, 20 % PEG 8000, 20 % glycerol