5KLO

Crystal structure of thioacyl intermediate in 2-aminomuconate 6-semialdehyde dehydrogenase N169A

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	88.111, 141.724, 171.505
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.896 - 1.790
R-factor	0.1791
Rwork	0.179
R-free	0.20320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4i26
RMSD bond length	0.007
RMSD bond angle	1.118
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	1.850
High resolution limit [Å]	1.790	3.860	1.790
Rmerge	0.076	0.051	0.813
Number of reflections	193366
<I/σ(I)>	8.8
Completeness [%]	95.3	94.9	86.8
Redundancy	11.7	10.7	11.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		296	0.15 M Na2HPO4 pH 9.1, 15% (w/v) PEG 3350