4EPK

Evidence for a Dual Role of an Active Site Histidine in alpha-Amino-beta-Carboxymuconate-epsilon-Semialdehyde Decarboxylase

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	2012-03-31
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 42 21 2
Unit cell lengths	91.504, 91.504, 170.123
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.352 - 2.601
R-factor	0.2115
Rwork	0.208
R-free	0.28130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2hbv
RMSD bond length	0.009
RMSD bond angle	1.204
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	PHENIX ((phenix.refine: 1.7.3_928))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.640
High resolution limit [Å]	2.600	2.600
Rmerge	0.077	0.656
Number of reflections	22921
<I/σ(I)>	63.1	1.88
Completeness [%]	98.4	68.7
Redundancy	18.6	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.75	298	15% PEG 5000, 0.1M Tris, 0.2M magnesium chloride, pH 8.75, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K