5KJ5

Crystal structure of 2-aminomuconate 6-semialdehyde dehydrogenase N169D 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	2015-12-14
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	88.684, 142.389, 173.383
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.850 - 2.113
R-factor	0.1903
Rwork	0.190
R-free	0.23650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4i26
RMSD bond length	0.008
RMSD bond angle	1.102
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	2.190
High resolution limit [Å]	2.110	4.540	2.110
Rmerge	0.116	0.063	0.925
Rmeas	0.121	0.066	0.961
Rpim	0.033	0.019	0.256
Total number of observations	1782869
Number of reflections	125557
<I/σ(I)>	5.9
Completeness [%]	99.8	98.3	100
Redundancy	14.2	13.1	14.1
CC(1/2)		0.997	0.885

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