2UYE

Double mutant Y110S,F111V DntR from Burkholderia sp. strain DNT in complex with thiocyanate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Detector	ADSC CCD
Spacegroup name	P 65 2 2
Unit cell lengths	106.874, 106.874, 296.888
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	67.570 - 2.200
R-factor	0.208
Rwork	0.207
R-free	0.23700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1uth
RMSD bond length	0.016
RMSD bond angle	1.766
Data reduction software	XDS
Data scaling software	XDS
Phasing software	REFMAC (- RIGID BODY REFINEMENT USING DATA IN RESOLUTION RANGE 30.0 - 3.0)
Refinement software	REFMAC (5.3.0011)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	67.570	2.320
High resolution limit [Å]	2.200	2.200
Rmerge	0.090	0.420
Number of reflections	50378
<I/σ(I)>	18.3	2.1
Completeness [%]	97.8	97.8
Redundancy	8.5	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5		0.1M IMIDAZOL PH 6.5 0.2M KSCN 0.9M NA ACETATE