2FGJ

Crystal structure of the ABC-cassette H662A mutant of HlyB with bound ATP

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
Detector	MARRESEARCH
Wavelength(s)	1.05
Spacegroup name	P 1 21 1
Unit cell lengths	46.558, 195.166, 63.288
Unit cell angles	90.00, 110.85, 90.00

Refinement procedure

Resolution	20.000 - 2.600
R-factor	0.21147
Rwork	0.208
R-free	0.27936
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1xef
RMSD bond length	0.007
RMSD bond angle	1.085
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.2.0000)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.650
High resolution limit [Å]	2.600	2.600
Number of reflections	24465
Completeness [%]	96.4	93.2
Redundancy	10.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	277	sodium malonate, PEG 5500-MME, sodium acetate, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K