4U3W

X-ray crystal structure of 2-aminomuconate 6-semialdehyde dehydrogenase from Burkholderia cenocepacia

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2014-04-09
Detector	RAYONIX MX-300
Wavelength(s)	0.97856
Spacegroup name	C 1 2 1
Unit cell lengths	161.750, 87.690, 111.880
Unit cell angles	90.00, 128.31, 90.00

Refinement procedure

Resolution	43.845 - 1.950
R-factor	0.1675
Rwork	0.166
R-free	0.20190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4e4g
RMSD bond length	0.018
RMSD bond angle	1.461
Data scaling software	XSCALE
Refinement software	PHENIX ((phenix.refine: dev_1738))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.000
High resolution limit [Å]	1.950	8.720	1.950
Rmerge	0.058	0.030	0.539
Rmeas	0.065	0.034	0.612
Total number of observations	399625
Number of reflections	89287	1031	6584
<I/σ(I)>	15.2	35	2.68
Completeness [%]	99.5	95.6	99.6
Redundancy	4.47		4.54

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	Morpheus well A6 - 0.1M MOPS/HEPES-Na pH 7.5, 10% PEG 8000, 20% ethylene glycol, 0.03 M magnesium chloride, 0.3 M calcium chloride