6ELN

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2004-03-29
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	I 2 2 2
Unit cell lengths	65.671, 89.427, 100.147
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.210 - 1.600
R-factor	0.191
Rwork	0.190
R-free	0.21300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.010
Data scaling software	d*TREK (8.0SSI)
Phasing software	PHASER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.380	36.380	1.630
High resolution limit [Å]	1.580	3.400	1.580
Rmerge	0.045	0.022	0.257
Rmeas	0.045
Number of reflections	32991	4218	630
<I/σ(I)>	14.8	40.8	2.3
Completeness [%]	80.8	98.6	15.6
Redundancy	2.92	3.23	1.21

Crystallization Conditions

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