9R6N

Crystal structure of ALDH1A2 in complex with KyA33

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-21
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.965459
Spacegroup name	P 1 21 1
Unit cell lengths	81.639, 140.045, 84.775
Unit cell angles	90.00, 93.93, 90.00

Refinement procedure

Resolution	29.820 - 1.400
R-factor	0.15682
Rwork	0.156
R-free	0.17670
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.003
RMSD bond angle	1.019
Data reduction software	DIALS (3.8.0)
Data scaling software	SCALA (3.3.22)
Phasing software	REFMAC (5.8.0352)
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.480
High resolution limit [Å]	1.400	1.400
Rmerge	0.105	0.635
Rmeas	0.113	0.686
Rpim	0.043	0.258
Total number of observations	2497266	370489
Number of reflections	365896	52541
<I/σ(I)>	9.3	2.9
Completeness [%]	98.5
Redundancy	6.8	7.1
CC(1/2)	0.996	0.801

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.2 M L-Proline, 0.1 M HEPES-NaOH pH 7.50, 10% w/v PEG 3350