3OOD

Structure of OpdA Y257F mutant soaked with diethyl 4-methoxyphenyl phosphate for 20 hours.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2008-07-11
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54178
Spacegroup name	P 31 2 1
Unit cell lengths	109.000, 109.000, 62.000
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	17.270 - 1.890
R-factor	0.15673
Rwork	0.155
R-free	0.19493
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2d2j
RMSD bond length	0.013
RMSD bond angle	1.377
Data reduction software	CrystalClear
Data scaling software	CrystalClear
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	50.000
High resolution limit [Å]	1.890	1.890
Rmerge	0.051
Number of reflections	33015
<I/σ(I)>	22.6
Completeness [%]	100.0	100
Redundancy	7.97

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	14.4 % PEG 8000, 160mM calcium acetate hydrate, 80mM sodium cacodylate, 20% glycerol, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K