4IG2

1.80 Angstroms X-ray crystal structure of R51A and R239A heterodimer 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase 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	C 1 2 1
Unit cell lengths	153.101, 48.523, 109.829
Unit cell angles	90.00, 126.80, 90.00

Refinement procedure

Resolution	20.777 - 1.800
R-factor	0.234
Rwork	0.232
R-free	0.28240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2hbv
RMSD bond length	0.009
RMSD bond angle	1.249
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	1.860
High resolution limit [Å]	1.800	3.880	1.800
Rmerge	0.050	0.027	0.600
Number of reflections	51847
<I/σ(I)>	12.6
Completeness [%]	86.1	99	42.7
Redundancy	6.8	7.4	3.7

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