4IH3

2.5 Angstroms X-ray crystal structure of of human 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase in complex with dipicolinic acid

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	2012-03-08
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	88.368, 100.655, 233.117
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.209 - 2.493
R-factor	0.202
Rwork	0.198
R-free	0.28280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wm1
RMSD bond length	0.029
RMSD bond angle	1.262
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]	45.000	45.000	2.540
High resolution limit [Å]	2.493	6.780	2.500
Rmerge	0.099	0.063	0.293
Number of reflections	55277
<I/σ(I)>	10.3
Completeness [%]	75.4	98.7	67.7
Redundancy	9.7	10.2	8.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	0.2 M Lithium Sulfate Monohydrate, 0.1 M Bis-Tris, 25% PEG3350, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K