5HQ1

Comment on S. W. M. Tanley and J. R. Helliwell Structural dynamics of cisplatin binding to histidine in a protein Struct. Dyn. 1, 034701 (2014) regarding the refinement of 4mwk, 4mwm, 4mwn and 4oxe and the method we have adopted.

Replaces:  4MWM

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	200
Detector technology	CCD
Collection date	2012-11-03
Detector	APEX II CCD
Wavelength(s)	1.5418
Spacegroup name	P 1
Unit cell lengths	26.777, 31.382, 33.865
Unit cell angles	88.90, 72.31, 68.46

Refinement procedure

Resolution	32.090 - 1.000
R-factor	0.17317
Rwork	0.172
R-free	0.19699
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mwm
RMSD bond length	0.023
RMSD bond angle	1.908
Data reduction software	SAINT
Data scaling software	APEX
Phasing software	PHASER
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.090	1.100
High resolution limit [Å]	1.000	1.000
Rmerge	0.087	0.241
Number of reflections	47695
<I/σ(I)>	5.93	1.33
Completeness [%]	90.8	79.7
Redundancy	2.25	0.81

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	4.7	294	CRYSTALLIZATION CONDITIONS: 40MG HEWL CO-CRYSTALLISED WITH 2.6MG CISPLATIN, WITH THE PLATINUM COMPOUNDS BEING IN A 3-FOLD MOLAR EXCESS TO THE PROTEIN. 462.5 UL OF A 0.02M NAAC SOLUTION ALONG WITH 462.5 UL OF A 0.5M NANO3 SOLUTION WAS USED WITH 75 UL DMSO ADDED, BATCH, TEMPERATURE 294K, PH 4.7, EVAPORATION.