9RZN

RAPTA-3IB (Ruthenium[II]-1,3,5-triisopropylbenzene-phosphaadamantane) cancer drug binding to the nucleosome core

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	98
Detector technology	PIXEL
Collection date	2012-07-01
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.5
Spacegroup name	P 21 21 21
Unit cell lengths	106.780, 109.900, 182.340
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	76.580 - 2.700
Rwork	0.230
R-free	0.29130
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	1.352
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	76.580	2.850
High resolution limit [Å]	2.700	2.700
Number of reflections	51390	4033
<I/σ(I)>	8.6
Completeness [%]	86.4
Redundancy	5.2
CC(1/2)	0.986	0.492

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	291	55 mM KCl, 85 mM MnCl2, 20 mM K-Cacodylate (pH 6.0)