6BVC

Crystal structure of AAC(3)-Ia in complex with coenzyme A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2013-11-01
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	C 2 2 2
Unit cell lengths	79.028, 100.875, 53.031
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.438 - 1.808
R-factor	0.1637
Rwork	0.162
R-free	0.19140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bo4
RMSD bond length	0.020
RMSD bond angle	2.025
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((dev_2733: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.210	2.020
High resolution limit [Å]	1.810	1.810
Rmerge	0.073	0.472
Rpim	0.048	0.314
Number of reflections	19775	5532
<I/σ(I)>	17.3	3.2
Completeness [%]	100.0	100
Redundancy	6.1	6.1
CC(1/2)	0.999	0.903

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	298	0.2M NaCl, 25% PEG3350, 0.1M Na Citrate pH5.6, cryo paratone