5WGZ

Crystal Structure of Wild-type MalA', isomalbrancheamide 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	2016-12-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.033
Spacegroup name	I 2 2 2
Unit cell lengths	79.093, 120.651, 170.849
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.180 - 2.041
R-factor	0.1689
Rwork	0.167
R-free	0.21030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5wgr
RMSD bond length	0.005
RMSD bond angle	0.717
Data scaling software	XDS
Phasing software	AutoSol
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.180	2.114
High resolution limit [Å]	2.041	2.041
Rmerge	0.078	1.234
Rmeas	0.104	1.183
Rpim	0.040	0.449
Number of reflections	52129
<I/σ(I)>	15.68	1.42
Completeness [%]	99.7	98.88
Redundancy	6.7	6.7
CC(1/2)	0.999	0.581

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