6BC4

Cryo X-ray structure of acetyl 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	78.515, 78.515, 83.860
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.555 - 2.049
R-factor	0.1802
Rwork	0.179
R-free	0.20470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6bc6
RMSD bond length	0.002
RMSD bond angle	0.567
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	2.120
High resolution limit [Å]	2.049	4.420	2.050
Rmerge	0.101	0.036	0.526
Number of reflections	18240	1807	1801
<I/σ(I)>	9.2
Completeness [%]	98.6	95.5	97
Redundancy	2.6	2.7	2.1

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