5WGY

Crystal Structure of MalA' C112S/C128S, malbrancheamide B complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-03-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.033
Spacegroup name	I 2 2 2
Unit cell lengths	79.313, 120.846, 170.341
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.260 - 2.000
R-factor	0.1629
Rwork	0.161
R-free	0.20620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5wgr
RMSD bond length	0.013
RMSD bond angle	1.098
Data scaling software	XDS
Phasing software	AutoSol
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.260	2.072
High resolution limit [Å]	2.000	2.000
Rmerge	0.079	1.369
Rmeas	0.089	1.613
Rpim	0.034	0.604
Number of reflections	55523	5464
<I/σ(I)>	15.97	1.41
Completeness [%]	99.9	99.76
Redundancy	6.8	6.9
CC(1/2)	0.999	0.548

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	277	2 M ammonium sulfate, 0.2 M lithium sulfate, 0.1 M Bis-Tris pH 5.5, 5 mM cadmium chloride