6B5H

ALDH1A2 liganded with NAD and 1-(4-cyanophenyl)-N-(3-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide (compound CM121)

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	2016-11-08
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	84.850, 141.860, 164.750
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.818 - 2.300
R-factor	0.2067
Rwork	0.206
R-free	0.26350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6alj
RMSD bond length	0.002
RMSD bond angle	0.541
Data scaling software	XSCALE
Refinement software	PHENIX (1.11.1-2575_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	72.818	72.818	2.400
High resolution limit [Å]	2.300	20.000	2.300
Rmerge	0.079	0.039	0.642
Rmeas	0.085	0.044	0.689
Total number of observations	659332
Number of reflections	88789	162	10489
<I/σ(I)>	17.79	31.36	3.76
Completeness [%]	99.8	93.6	99.6
Redundancy	7.426	4.944	7.562
CC(1/2)	0.999	0.999	0.892

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, 25% w/v PEG3350, 1.3 mM CM121, 10% DMSO