5ZHE

STRUCTURE OF E. COLI UNDECAPRENYL DIPHOSPHATE SYNTHASE IN COMPLEX 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	2013-02-15
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	63.713, 68.449, 109.253
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 2.180
R-factor	0.20586
Rwork	0.203
R-free	0.26308
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wyj
RMSD bond length	0.012
RMSD bond angle	1.728
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	25.000	2.260
High resolution limit [Å]	2.180	4.690	2.180
Rmerge	0.044	0.030	0.260
Total number of observations	160471
Number of reflections	25466
<I/σ(I)>	18.4
Completeness [%]	99.5	97.6	97.6
Redundancy	6.3	6	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	295	20 % ETHYLENE GLYCOL, 2-5% PEG 35K