2VLB

Structure of unliganded arylmalonate decarboxylase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-3
Synchrotron site	ESRF
Beamline	ID14-3
Temperature [K]	100
Detector technology	CCD
Collection date	2006-09-15
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	83.214, 100.988, 139.548
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.640 - 1.920
R-factor	0.178
Rwork	0.178
R-free	0.20700
Structure solution method	SIRAS
Starting model (for MR)	NONE
RMSD bond length	0.018
RMSD bond angle	1.403
Data reduction software	XDS
Data scaling software	XDS
Phasing software	Auto-Rickshaw
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.020
High resolution limit [Å]	1.920	1.920
Rmerge	0.060	0.430
Number of reflections	89247
<I/σ(I)>	15.3	2.2
Completeness [%]	98.9	93.7
Redundancy	4.6	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	292	HANGING-DROP VAPOUR-DIFFUSION SETUP WITH 0.5 ML RESERVOIR SOLUTION AT 292 K. DROPS COMPOSED OF 1 MICROLITER OF PROTEIN AND RESERVOIR SOLUTIONS EACH. PROTEIN SOLUTION CONTAINS 7-8 MG/ML AMDASE, 20 MM TRIS-HCL PH 8 AND 0.5 MM BETA-MERCAPTO ETHANOL. RESERVOIR SOLUTION CONTAINS 1.4-1.8 M NA/K PHOSPHATE PH 5.8-6.4.