4I1W

2.00 Angstroms X-ray crystal structure of NAD- bound 2-aminomuconate 6-semialdehyde dehydrogenase from Pseudomonas fluorescens

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2012-06-29
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	88.584, 141.999, 174.382
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.257 - 1.992
R-factor	0.1721
Rwork	0.170
R-free	0.21830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2d4e
RMSD bond length	0.012
RMSD bond angle	1.426
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.7.3_928)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.000	35.000	2.070
High resolution limit [Å]	1.990	4.310	2.000
Rmerge	0.112	0.040	0.891
Number of reflections	149605
<I/σ(I)>	7.7
Completeness [%]	99.8	99.2	98.9
Redundancy	13.7	14.6	9.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.1	291	0.2 M Sodium phosphate dibasic dihydrate, 20% w/v Polyethylene glycol 3,350 , pH 9.1, VAPOR DIFFUSION, HANGING DROP, temperature 291K