5KLL

Crystal structure of 2-hydroxymuconate-6-semialdehyde derived tautomeric intermediate in 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	88.364, 143.055, 174.076
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.152 - 2.170
R-factor	0.1703
Rwork	0.170
R-free	0.21780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4i26
RMSD bond length	0.008
RMSD bond angle	1.058
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	2.240
High resolution limit [Å]	2.160	4.650	2.160
Rmerge	0.131	0.064	0.929
Rmeas	0.136
Rpim	0.036
Total number of observations	1651243
Number of reflections	115719
<I/σ(I)>	6.9
Completeness [%]	99.6	99.6	98.9
Redundancy	14.3	14.2	14

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		296	0.08 M Na2HPO4 pH 9.1, 13% (w/v) PEG 3350