4QTG

CRYSTAL STRUCTURE of 5-CARBOXYVANILLATE DECARBOXYLASE LIGW2 (TARGET EFI-505250) FROM NOVOSPHINGOBIUM AROMATICIVORANS DSM 12444 COMPLEXED WITH MANGANESE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2014-04-10
Detector	ADSC QUANTUM 315
Spacegroup name	P 21 21 21
Unit cell lengths	60.468, 85.486, 141.623
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.470
R-factor	0.12151
Rwork	0.120
R-free	0.16377
Structure solution method	MR
Starting model (for MR)	4qrn
RMSD bond length	0.018
RMSD bond angle	1.770
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0071)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.500
High resolution limit [Å]	1.470	1.470
Rmerge	0.102	0.790
Number of reflections	122409
<I/σ(I)>	18.2	2.1
Completeness [%]	97.7	83.1
Redundancy	7	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.6		0.085M AMMONIUM CITRATE, PH 5.6, 0.17M SODIUM ACETATE, 1MM MNCL2, 25% PEG 4000,15% GLYCEROL, VAPOR DIFFUSION,SITTING DROP, TEMPERATURE 294K