5BY7

AbyA1 - tetronic acid condensing enzyme

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	80
Detector technology	PIXEL
Collection date	2014-06-30
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	176.710, 58.690, 128.800
Unit cell angles	90.00, 95.43, 90.00

Refinement procedure

Resolution	55.670 - 1.800
R-factor	0.18717
Rwork	0.185
R-free	0.22125
RMSD bond length	0.020
RMSD bond angle	1.933
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0107)

Data quality characteristics

	Overall
Low resolution limit [Å]	55.670
High resolution limit [Å]	1.800
Number of reflections	122145
<I/σ(I)>	10.6
Completeness [%]	100.0
Redundancy	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	in 12.5 % w/v PEG 1000, 12.5% w/v PEG 3350, 12.5% v/v MPD, 0.2M 1,6-hexanediol, 0.2 M 1-butanol, 0.2 M (RS)-1,2-propanediol, 0.2 M 2-propanol, 0.2 M 1,4-butanediol, 0.2 M 1,3-propanediol, 0.1 M MOPS/HEPES-Na