6EI5

Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2007-07-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	I 2 2 2
Unit cell lengths	66.230, 92.460, 98.970
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.490 - 2.200
R-factor	0.191
Rwork	0.189
R-free	0.21700
Structure solution method	MOLECULAR REPLACEMENT
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	BUSTER

Data quality characteristics

	Overall
Low resolution limit [Å]	49.490
High resolution limit [Å]	2.200
Number of reflections	15749
<I/σ(I)>	22.5
Completeness [%]	99.6
Redundancy	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	Na-Cacodylate, pH 6.5 30% PEG8000 0.2 M ammonium sulfate