5ZLF

CRYSTAL STRUCTURE OF OCTAPRENYL PYROPHOSPHATE SYNTHASE FROM ESCHERICHIA COLI WITH ligand BPH-629

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 315
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	149.344, 46.645, 215.741
Unit cell angles	90.00, 101.08, 90.00

Refinement procedure

Resolution	24.871 - 2.845
R-factor	0.2435
Rwork	0.241
R-free	0.29860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wjk
RMSD bond length	0.009
RMSD bond angle	1.592
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	25.000	2.950
High resolution limit [Å]	2.850	6.110	2.850
Rmerge	0.072	0.037	0.582
Rmeas	0.082	0.043	0.666
Rpim	0.039	0.021	0.319
Total number of observations	150953
Number of reflections	34599	3608	3427
<I/σ(I)>	11.6
Completeness [%]	99.9	99.1	100
Redundancy	4.4	4.1	4.4
CC(1/2)		0.998	0.802

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