5KLM

Crystal structure of 2-hydroxymuconate-6-semialdehyde derived intermediate in NAD(+)-bound 2-aminomuconate 6-semialdehyde dehydrogenase N169D

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	88.378, 141.958, 171.604
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.617 - 2.102
R-factor	0.1858
Rwork	0.185
R-free	0.22970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4i26
RMSD bond length	0.007
RMSD bond angle	1.097
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	2.180
High resolution limit [Å]	2.100	4.520	2.100
Rmerge	0.117	0.055	0.962
Rmeas	0.121	0.060
Rpim	0.046	0.024	0.364
Total number of observations	989770
Number of reflections	124700
<I/σ(I)>	5.1
Completeness [%]	99.8	98.8	100
Redundancy	7.9	6.9	8
CC(1/2)		0.996	0.789

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