4I2R

2.15 Angstroms X-ray crystal structure of NAD- and alternative substrate-bound 2-aminomuconate 6-semialdehyde dehydrogenase from Pseudomonas fluorescens

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	2012-07-22
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.8
Spacegroup name	P 21 21 21
Unit cell lengths	88.566, 142.724, 175.006
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.470 - 2.150
R-factor	0.18258
Rwork	0.180
R-free	0.23671
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4i1w
RMSD bond length	0.017
RMSD bond angle	1.798
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.000	2.190
High resolution limit [Å]	2.150	2.150
Rmerge	0.122
Completeness [%]	99.9	100
Redundancy	12.5

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