5WGW

Crystal Structure of Wild-type MalA', 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	2016-12-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.033
Spacegroup name	I 2 2 2
Unit cell lengths	79.387, 120.880, 170.919
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.290 - 2.092
R-factor	0.1634
Rwork	0.161
R-free	0.20390
RMSD bond length	0.005
RMSD bond angle	0.681
Data scaling software	XDS
Phasing software	AutoSol
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.290	46.290	2.167
High resolution limit [Å]	2.092	8.840	2.092
Rmerge	0.116	0.034	1.098
Rmeas	0.126	0.037	1.184
Rpim	0.048	0.015	0.439
Total number of observations	230046	4369	24345
Number of reflections	48827	716	3426
<I/σ(I)>	15.25	42.5	2.1
Completeness [%]	99.5	98.8	98.1
Redundancy	6.8	6.1	7.1
CC(1/2)	0.999	0.992	0.707

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