6EL5

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	2005-04-01
Detector	PSI PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	I 2 2 2
Unit cell lengths	66.841, 91.516, 98.381
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.140 - 1.670
R-factor	0.194
Rwork	0.193
R-free	0.21700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.090
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	BUSTER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall
Low resolution limit [Å]	36.360
High resolution limit [Å]	1.670
Number of reflections	28378
<I/σ(I)>	14.5
Completeness [%]	80.7
Redundancy	2.7

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