6X9L

Crystal Structure of Aldehyde Dehydrogenase C (AldC) mutant (C291A) from Pseudomonas syringae in complexed with NAD+ and Octanal

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2016-03-24
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	C 2 2 21
Unit cell lengths	92.193, 92.170, 231.357
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.560 - 2.520
R-factor	0.1956
Rwork	0.196
R-free	0.19710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5iuw
RMSD bond length	0.014
RMSD bond angle	1.114
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER (1.11.1_2575)
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.540
High resolution limit [Å]	2.500	2.500
Rmerge	0.095	0.642
Number of reflections	32956	1647
<I/σ(I)>	12.8	1.8
Completeness [%]	97.8	99.1
Redundancy	4	4
CC(1/2)		0.788

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	20% (w/v) PEG-1000 and 100 mM Tris base/ Hydrochloric acid (pH 7.0)