5KLK

Crystal structure of 2-aminomuconate 6-semialdehyde dehydrogenase N169D in complex with NAD+ and 2-hydroxymuconate-6-semialdehyde

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2015-11-25
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	88.247, 142.947, 174.151
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.702 - 2.006
R-factor	0.188
Rwork	0.187
R-free	0.23120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4i26
RMSD bond length	0.007
RMSD bond angle	1.119
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.070
High resolution limit [Å]	2.000	4.310	2.000
Rmerge	0.116	0.069	0.896
Rmeas	0.121	0.073	0.938
Rpim	0.035	0.021	0.274
Total number of observations	1742891
Number of reflections	145427
<I/σ(I)>	6
Completeness [%]	98.7	98.9	96.9
Redundancy	12	11.8	11.4
CC(1/2)		0.997	0.813

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		296	0.08 M Na2HPO4 pH 9.1, 14% (w/v) PEG 3350