6BC5

Cryo X-ray structure of coenzyme A bound AAC-VIa

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2017-05-14
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 61
Unit cell lengths	78.068, 78.068, 83.278
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.034 - 2.200
R-factor	0.1782
Rwork	0.176
R-free	0.21220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6bc6
RMSD bond length	0.002
RMSD bond angle	0.583
Data reduction software	HKL-3000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.260
High resolution limit [Å]	2.200	5.040	2.200
Rmerge	0.091	0.040	0.484
Total number of observations	78425
Number of reflections	14077	1261	877
<I/σ(I)>	12.5
Completeness [%]	95.1	98.8	72.2
Redundancy	5.6	5.5	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	285	0.1 M sodium citrate, pH 5.6, 0.2 M ammonium acetate, 10% glycerol, 17-25% PEG4000