5ZE6

CRYSTAL STRUCTURE OF OCTAPRENYL PYROPHOSPHATE SYNTHASE FROM ESCHERICHIA COLI WITH BPH-981

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13B1
Synchrotron site	NSRRC
Beamline	BL13B1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-08-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	94.032, 111.999, 133.822
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 2.500
R-factor	0.18931
Rwork	0.185
R-free	0.26405
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wjk
RMSD bond length	0.010
RMSD bond angle	1.490
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	25.000	2.590
High resolution limit [Å]	2.500	5.370	2.500
Rmerge	0.097	0.032	0.495
Number of reflections	49730	5232	4902
<I/σ(I)>	9.4
Completeness [%]	100.0	99.9	100
Redundancy	5.8	5.6	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	0.3M MAGNESIUM CHLORIDE HEXAHYDRATE, 0.1M TRIS-HCL, 24%(W/V) POLYETHYLENE GLYCOL 3350