6B5G

ALDH1A2 liganded with NAD and (3-ethoxythiophen-2-yl){4-[4-nitro-3-(pyrrolidin-1-yl)phenyl]piperazin-1-yl}methanone (compound 6-118)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2016-06-22
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	84.600, 140.520, 164.610
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.112 - 2.200
R-factor	0.2033
Rwork	0.203
R-free	0.26860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6alj
RMSD bond length	0.003
RMSD bond angle	0.834
Data scaling software	XSCALE
Refinement software	PHENIX (1.11.1-2575_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	51.112	51.112	2.400
High resolution limit [Å]	2.200	20.000	2.200
Rmerge	0.108	0.047	0.563
Rmeas	0.116	0.054	0.606
Total number of observations	730750
Number of reflections	98817	150	22278
<I/σ(I)>	13.89	26.91	4.5
Completeness [%]	98.7	88.8	97.9
Redundancy	7.395	5.127	7.338
CC(1/2)	0.998	0.996	0.907

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	40 mg/mL ALDH1A2, 0.2 M sodium citrate tribasic dehydrate, 20% w/v PEG3350, 1.3 mM 6-118, 4 mM NAD, 10% DMSO