5WGR

Crystal Structure of Wild-type MalA', premalbrancheamide 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	79.284, 120.619, 170.388
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.640 - 2.362
R-factor	0.1538
Rwork	0.151
R-free	0.20480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5wgs
RMSD bond length	0.005
RMSD bond angle	0.729
Data scaling software	XDS
Phasing software	AutoSol
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.640	2.450
High resolution limit [Å]	2.362	2.362
Rmerge	0.106	1.110
Rmeas	0.126	1.184
Rpim	0.048	0.439
Number of reflections	33624
<I/σ(I)>	14.08	1.93
Completeness [%]	99.1	97.72
Redundancy	6.8	7.1
CC(1/2)	0.998	0.690

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