4IFR

2.40 Angstroms X-ray crystal structure of R239A 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	2012-06-14
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.8
Spacegroup name	P 42 21 2
Unit cell lengths	91.162, 91.162, 167.989
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.525 - 2.391
R-factor	0.2139
Rwork	0.210
R-free	0.29500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2hbv
RMSD bond length	0.009
RMSD bond angle	1.236
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	2.440
High resolution limit [Å]	2.391	6.500	2.400
Rmerge	0.099	0.074	0.793
Number of reflections	28679
<I/σ(I)>	12.7
Completeness [%]	99.6	98.6	95.7
Redundancy	22	23.2	7.5

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