4OUB

A 2.20 angstroms X-ray crystal structure of E268A 2-aminomucaonate 6-semialdehyde dehydrogenase catalytic intermediate 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	2014-02-13
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	88.329, 141.345, 173.530
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.000 - 2.190
R-factor	0.18242
Rwork	0.180
R-free	0.22517
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4i1w
RMSD bond length	0.018
RMSD bond angle	1.666
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.240
High resolution limit [Å]	2.200	5.970	2.200
Rmerge	0.099	0.041	0.717
Number of reflections	110554
<I/σ(I)>	9.1
Completeness [%]	99.6	99.7	99.2
Redundancy	11.4	14.1	10.3

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 3350, pH 9.1, VAPOR DIFFUSION, HANGING DROP, temperature 291K