4L3H

Crystal Structure of the E113Q-MauG/pre-Methylamine Dehydrogenase Complex After Treatment with Hydrogen Peroxide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2011-07-28
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.03313
Spacegroup name	P 1
Unit cell lengths	55.530, 83.520, 107.780
Unit cell angles	109.94, 91.54, 105.78

Refinement procedure

Resolution	44.490 - 1.790
R-factor	0.1564
Rwork	0.154
R-free	0.19815
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3l4m
RMSD bond length	0.019
RMSD bond angle	2.154
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC (5.7.0029)
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.820
High resolution limit [Å]	1.790	1.790
Rmerge	0.068	0.508
Number of reflections	162378
<I/σ(I)>	19.97	2.17
Completeness [%]	96.4	83.8
Redundancy	4.4	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.4	293	0.1M MES pH 6.4, 0.1M sodium acetate, 24-30 % w/v PEG 8000, VAPOR DIFFUSION, HANGING DROP, temperature 293K