6B5I

ALDH1A2 liganded with 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	2016-08-18
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	84.830, 139.470, 163.070
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	81.535 - 2.600
R-factor	0.2228
Rwork	0.222
R-free	0.27730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6alj
RMSD bond length	0.004
RMSD bond angle	0.608
Data scaling software	XSCALE
Refinement software	PHENIX (1.11.1-2575_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	81.535	81.535	2.700
High resolution limit [Å]	2.600	20.000	2.600
Rmerge	0.123	0.046	0.669
Rmeas	0.133	0.052	0.719
Total number of observations	440966
Number of reflections	59848	154	6298
<I/σ(I)>	14.62	24.54	5.07
Completeness [%]	99.3	91.1	99.2
Redundancy	7.368	4.539	7.444
CC(1/2)	0.998	0.998	0.932

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