4QS6

CRYSTAL STRUCTURE of 5-CARBOXYVANILLATE DECARBOXYLASE LIGW2 FROM NOVOSPHINGOBIUM AROMATICIVORANS DSM 12444 (TARGET EFI-505250) WITH BOUND 4-HYDROXY-3-METHOXY-5-NITROBENZOIC ACID, NO METAL, THE D314N MUTANT

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	2014-04-04
Detector	ADSC QUANTUM 315
Wavelength(s)	1.075
Spacegroup name	P 21 21 21
Unit cell lengths	60.422, 85.396, 141.616
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.760
R-factor	0.16347
Rwork	0.162
R-free	0.20531
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4qs5
RMSD bond length	0.010
RMSD bond angle	1.422
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.790
High resolution limit [Å]	1.760	1.760
Rmerge	0.173	0.950
Number of reflections	73152
<I/σ(I)>	10.8	2
Completeness [%]	100.0	99.8
Redundancy	6	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.6		0.085M SODIUM CITRATE, PH 5.6, 0.17M SODIUM ACETATE, 25% PEG 4000,15% GLYCEROL, 50MM 3-methoxy-4-hydroxy-5-nitrobenzoic acid, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K