3PGQ

Crystal Structure of the Carboxyltransferase Domain of S. cerevisiae Acetyl CoA Carboxylase in Complex with Pinoxaden

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2010-04-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.08
Spacegroup name	C 1 2 1
Unit cell lengths	247.180, 123.415, 145.711
Unit cell angles	90.00, 94.29, 90.00

Refinement procedure

Resolution	30.000 - 2.800
R-factor	0.199
Rwork	0.197
R-free	0.23900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.303
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	COMO
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.900
High resolution limit [Å]	2.800	6.020	2.800
Rmerge	0.099	0.070	0.438
Number of reflections	106428
<I/σ(I)>	16.2
Completeness [%]	99.3	98.6	98.9
Redundancy	4.7	5	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	277.15	9% PEG8000, 0.1M sodium citrate pH 5.5, 10% glycerol, 0.2M NaCl, VAPOR DIFFUSION, HANGING DROP, temperature 277.15K