4CMF

The (R)-selective transaminase from Nectria haematococca with inhibitor bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	CCD
Detector	ADSC CCD
Spacegroup name	I 2 2 2
Unit cell lengths	61.730, 100.340, 130.250
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.850 - 1.500
R-factor	0.15413
Rwork	0.153
R-free	0.17984
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4cmd
RMSD bond length	0.011
RMSD bond angle	1.435
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.850	1.540
High resolution limit [Å]	1.500	1.500
Rmerge	0.100	1.030
Number of reflections	64789
<I/σ(I)>	16	3.2
Completeness [%]	99.9	99.9
Redundancy	7.3	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1