9FM8

Imine Reductase from Rhodococcus erythropolis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	120
Detector technology	PIXEL
Collection date	2024-04-21
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97627
Spacegroup name	P 32 2 1
Unit cell lengths	80.660, 80.660, 82.780
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	53.440 - 2.380
R-factor	0.22179
Rwork	0.218
R-free	0.29968
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.443
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.440	2.470
High resolution limit [Å]	2.380	2.380
Rmerge	0.140	0.980
Rpim	0.030	0.220
Number of reflections	12900	1319
<I/σ(I)>	8.6	0.6
Completeness [%]	100.0
Redundancy	19.8
CC(1/2)	1.000	0.960

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	0.1 M bis Tris propane pH 5.5; 0.2 M MgCl2; 25% PEG 3350