8BK1

Mutant Imine Reductase IR007-143 from Amycolatopsis azurea, E120A, M197W, M206S, A213P, D238G, I240L

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	120
Detector technology	PIXEL
Collection date	2021-11-19
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97950
Spacegroup name	H 3 2
Unit cell lengths	186.027, 186.027, 373.436
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	62.320 - 2.700
R-factor	0.18932
Rwork	0.188
R-free	0.21087
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jiz
RMSD bond length	0.010
RMSD bond angle	1.747
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.320	2.760
High resolution limit [Å]	2.700	2.700
Rmerge	0.160	1.230
Rpim	0.050	0.380
Number of reflections	68344	4549
<I/σ(I)>	14.8	2.7
Completeness [%]	100.0	100
Redundancy	21.4
CC(1/2)	1.000	0.860

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	0.1 M bistris, 0.1 M NaCl, 1.5 M ammonium sulfate, 6% 1,4-butanediol