4PPO

First Crystal Structure for an Oxaliplatin-Protein Complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2013-12-04
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	P 43 21 2
Unit cell lengths	77.049, 77.049, 37.287
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.480 - 1.730
R-factor	0.18109
Rwork	0.180
R-free	0.23500
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	PDB code 4J1A
RMSD bond length	0.020
RMSD bond angle	1.852
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CNS
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall
Low resolution limit [Å]	54.480
High resolution limit [Å]	1.729
Rmerge	0.088
Number of reflections	12001
Completeness [%]	97.8
Redundancy	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.4	293	Crystals of HEWL in the presence of Oxaliplatin (protein to metal drug ratio 1:10, incubation time=24 h) have been grown by hanging drop vapour diffusion method using a reservoir solution of 0.6 M NaNO3, 0.1 M sodium acetate pH 4.4 and 20 % ethylene glycol, VAPOR DIFFUSION, HANGING DROP, temperature 293K