6NKH

Structure of MalC Reductase/Diels-Alderase from Malbranchea aurantiaca

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-02-08
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.033
Spacegroup name	P 42
Unit cell lengths	79.368, 79.368, 133.586
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.970 - 1.600
R-factor	0.1699
Rwork	0.166
R-free	0.19880
Structure solution method	SAD
RMSD bond length	0.006
RMSD bond angle	0.864
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.970	1.660
High resolution limit [Å]	1.600	1.600
Number of reflections	107859
<I/σ(I)>	15.4	1.4
Completeness [%]	99.2	92.1
Redundancy	6.6	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	293	32% PEG 2K MME, 0.1 M sodium acetate, 0.1 M MES pH 6.5