4NSH

Carboplatin binding to HEWL in 0.2M NH4SO4, 0.1M NaAc in 25% PEG 4000 at pH 4.6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR-H
Temperature [K]	100
Detector technology	CCD
Collection date	2013-07-29
Detector	APEX II CCD
Wavelength(s)	1.5418
Spacegroup name	P 43 21 2
Unit cell lengths	77.085, 77.085, 37.143
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.710 - 2.100
R-factor	0.19934
Rwork	0.196
R-free	0.26188
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2w1y
RMSD bond length	0.008
RMSD bond angle	1.151
Data reduction software	SAINT
Phasing software	PHASER
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.710	2.130
High resolution limit [Å]	2.100	2.100
Rmerge	0.126	0.499
Number of reflections	6593
<I/σ(I)>	19.2	2.2
Completeness [%]	94.6	99.7
Redundancy	20.8	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	298	20mg of HEWL (0.6mM) was dissolved in 1ml distilled water. 1.4mg of carboplatin (1.8mM) was added with 75 l DMSO. 2 l of this mixed with 2 l resevoir soultion 0.2M NH4SO4, 0.1M NaAc in 25% PEG 4000 at pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K