3TIF

Dimeric structure of a post-hydrolysis state of the ATP-binding cassette MJ0796 bound to ADP and Pi

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-06-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9796
Spacegroup name	C 2 2 21
Unit cell lengths	80.649, 106.347, 117.232
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.389 - 1.800
R-factor	0.2054
Rwork	0.203
R-free	0.23570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1l2t
RMSD bond length	0.006
RMSD bond angle	1.114
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7.1_743))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.400	50.000	1.910
High resolution limit [Å]	1.799	3.270	1.799
Rmerge	0.055
Number of reflections	46824
<I/σ(I)>	36
Completeness [%]	99.9	95.4	100
Redundancy	6.2	5.2	5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	283	16% PEG4000, 10% isopropanol, 0.1M HEPES, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 283K
1	VAPOR DIFFUSION, HANGING DROP	8	283	16% PEG4000, 10% isopropanol, 0.1M HEPES, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 283K