8BJ5

Imine Reductase IR007 from Amycolatopsis azurea

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	2021-12-11
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97625
Spacegroup name	P 21 21 21
Unit cell lengths	57.487, 142.332, 159.931
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.100 - 2.720
R-factor	0.24828
Rwork	0.247
R-free	0.27328
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jiz
RMSD bond length	0.007
RMSD bond angle	1.446
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.100	2.840
High resolution limit [Å]	2.720	2.720
Rmerge	0.310	0.980
Rpim	0.120	0.380
Number of reflections	36218	4351
<I/σ(I)>	6.6	2.3
Completeness [%]	100.0
Redundancy	13.6
CC(1/2)	0.990	0.950

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.1	298	0.49 M sodium phosphate; o.91 M potassium phosphate