1XEF

Crystal structure of the ATP/Mg2+ bound composite dimer of HlyB-NBD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MPG/DESY, HAMBURG BEAMLINE BW6
Synchrotron site	MPG/DESY, HAMBURG
Beamline	BW6
Temperature [K]	100
Detector technology	CCD
Collection date	2004-06-15
Detector	MARRESEARCH
Wavelength(s)	1.05
Spacegroup name	P 1 21 1
Unit cell lengths	44.926, 194.917, 63.706
Unit cell angles	90.00, 110.68, 90.00

Refinement procedure

Resolution	20.000 - 2.500
R-factor	0.22177
Rwork	0.219
R-free	0.26426
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mt0
RMSD bond length	0.006
RMSD bond angle	1.037
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	95.350	2.560
High resolution limit [Å]	2.500	2.500
Number of reflections	33295
<I/σ(I)>	23.4	2.8
Completeness [%]	99.4	99.8
Redundancy	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.8	277	Sodium acetate, isopropanol, PEG-MME 5500, pH 5.8, VAPOR DIFFUSION, HANGING DROP, temperature 277K