5KLN

Crystal structure of 2-aminomuconate 6-semialdehyde dehydrogenase N169A in complex with NAD+

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	2015-07-31
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	88.698, 140.991, 173.272
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.540 - 1.992
R-factor	0.1874
Rwork	0.187
R-free	0.22170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4i26
RMSD bond length	0.008
RMSD bond angle	1.140
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (phenix.refine: 1.7.3_928)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.060
High resolution limit [Å]	1.990	4.290	1.990
Rmerge	0.101	0.069	0.692
Rmeas	0.105	0.073	0.733
Rpim	0.031	0.022	0.234
Total number of observations	1803057
Number of reflections	148478
<I/σ(I)>	8.4
Completeness [%]	99.8	99	99.6
Redundancy	12.1	11.6	9.7
CC(1/2)		0.996	0.852

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		296	0.16 M Na2HPO4 pH 9.1, 15% (w/v) PEG 3350