4NSI

Carboplatin binding to HEWL in 20% propanol, 20% PEG 4000 at pH5.6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR-H
Temperature [K]	100
Detector technology	CCD
Collection date	2013-07-31
Detector	APEX II CCD
Wavelength(s)	1.5418
Spacegroup name	P 43 21 2
Unit cell lengths	77.713, 77.713, 36.840
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.310 - 2.300
R-factor	0.22352
Rwork	0.220
R-free	0.28489
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2w1y
RMSD bond length	0.010
RMSD bond angle	1.373
Data reduction software	SAINT
Phasing software	PHASER
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.310	2.650
High resolution limit [Å]	2.300	2.300
Rmerge	0.295	0.505
Number of reflections	5086
<I/σ(I)>	7.5	1.5
Completeness [%]	53.6	100
Redundancy	7.8	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	298	20mg of HEWL (0.6mM) was dissolved in 1ml distilled water. 1.4mg of carboplatin (1.8mM) was added along with 75 l DMSO. 2 l of this was mixed with 2 l of resevoir solution 20% PEG 4000 at pH5.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K