5WGS

Crystal Structure of MalA' H253F, 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	2017-06-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.033
Spacegroup name	I 2 2 2
Unit cell lengths	79.527, 121.149, 170.118
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.170 - 2.340
R-factor	0.1792
Rwork	0.176
R-free	0.23370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5wgr
RMSD bond length	0.006
RMSD bond angle	0.796
Data scaling software	XDS
Phasing software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.170	2.424
High resolution limit [Å]	2.340	2.340
Rmerge	0.159	1.681
Rmeas	0.218	2.061
Rpim	0.086	0.787
Number of reflections	35017
<I/σ(I)>	11.59	1.15
Completeness [%]	99.8	99.36
Redundancy	6.5	6.9
CC(1/2)	0.997	0.523

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