2QQ9

Crystal Structure of DtxR(D6A C102D) Complexed with Nickel(II)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	OXFORD DIFFRACTION ENHANCE ULTRA
Temperature [K]	100
Detector technology	CCD
Collection date	2006-04-03
Detector	OXFORD ONYX CCD
Spacegroup name	P 31 2 1
Unit cell lengths	62.711, 62.711, 107.414
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	27.160 - 1.710
R-factor	0.23862
Rwork	0.236
R-free	0.29149
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p92
RMSD bond length	0.019
RMSD bond angle	1.760
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.160	1.756
High resolution limit [Å]	1.710	1.710
Rmerge	0.135
Number of reflections	21573
<I/σ(I)>	4.9
Completeness [%]	84.0	48.53
Redundancy	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	0.2 M Sodium Phosphate, 20% PEG 3350, 5 mM Nickel Chloride, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K