5AC2

human aldehyde dehydrogenase 1A1 with duocarmycin analog

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Detector	DECTRIS PILATUS 6M
Spacegroup name	P 4 2 2
Unit cell lengths	109.123, 109.123, 83.175
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.800 - 1.850
R-factor	0.20191
Rwork	0.199
R-free	0.25122
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4x4l
RMSD bond length	0.017
RMSD bond angle	1.900
Data reduction software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	109.100	1.910
High resolution limit [Å]	1.850	1.850
Rmerge	0.188	2.700
Number of reflections	43648
<I/σ(I)>	17.78	1.2
Completeness [%]	99.8	98.08
Redundancy	26	26.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1