4IFO

2.50 Angstroms X-ray crystal structure of R51A 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase 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	2012-04-04
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.80
Spacegroup name	P 42 21 2
Unit cell lengths	91.210, 91.210, 170.466
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.313 - 2.500
R-factor	0.1994
Rwork	0.197
R-free	0.24440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2hbv
RMSD bond length	0.010
RMSD bond angle	1.175
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	PHENIX (1.7.3_928)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.000	35.000	2.540
High resolution limit [Å]	2.500	6.770	2.500
Rmerge	0.078	0.042	0.640
Number of reflections	25661
<I/σ(I)>	9.5
Completeness [%]	99.9	97.6	100
Redundancy	15.8	19.3	11.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.75	291	0.1 M Tris pH 8.75, 0.2 M MgCl2, 17% PEG5000, VAPOR DIFFUSION, HANGING DROP, temperature 291K