8RKQ

Structure of human DELTA-1-PYRROLINE-5-CARBOXYLATE DEHYDROGENASE (ALDH4A1) complexed with the molecular tweezer CLR01

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-02-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97794
Spacegroup name	P 65
Unit cell lengths	148.752, 148.752, 189.957
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.690 - 2.600
R-factor	0.232
Rwork	0.231
R-free	0.27740
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	1.232
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.690	48.690	2.670
High resolution limit [Å]	2.600	11.620	2.600
Rmerge	0.131	0.048	2.249
Rmeas	0.139	0.051	2.397
Total number of observations	654686
Number of reflections	72820	836	5272
<I/σ(I)>	9.25	24.09	0.97
Completeness [%]	99.5	98.5	97.8
Redundancy	8.99	8.977	8.321
CC(1/2)	0.998	0.998	0.603

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.2M ammonium citrate, 20% PEG 3350