9H4F

Structure of Imine Reductase 361 from Micromonospora sp. mutant M125W/I127F/L179V/H250L

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	2024-09-19
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97626
Spacegroup name	I 21 3
Unit cell lengths	184.268, 184.268, 184.268
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	130.300 - 2.770
R-factor	0.22936
Rwork	0.226
R-free	0.30371
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.502
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	130.300	3.340
High resolution limit [Å]	2.770	2.770
Rmerge	0.100	2.640
Rpim	0.020	0.420
Number of reflections	15775	789
<I/σ(I)>	37.6	1.7
Completeness [%]	93.7
Redundancy	40.4
CC(1/2)	1.000	0.780

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	2M ammonium sulfate in bis-Tris buffer pH 6.5 with 2 mM NADP