2PHD

Crystal Structure Determination of a Salicylate 1,2-Dioxygenase from Pseudaminobacter salicylatoxidans

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE BW7B
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	BW7B
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2005-10-28
Detector	MAR scanner 345 mm plate
Wavelength(s)	0.8423
Spacegroup name	P 43 21 2
Unit cell lengths	133.016, 133.016, 190.748
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.900
R-factor	0.19656
Rwork	0.193
R-free	0.26239
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2d40
RMSD bond length	0.016
RMSD bond angle	1.714
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	109.109	3.060
High resolution limit [Å]	2.900	2.900
Rmerge	0.154	0.470
Number of reflections	38103
<I/σ(I)>	4.3	1.6
Completeness [%]	99.0	99.6
Redundancy	4.8	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	277	12% w/v EtOH, 4% w/v PEG400, 0.1 M sodium acetate, pH 4.6, VAPOR DIFFUSION, SITTING DROP, temperature 277K