4YEN

Room temperature X-ray diffraction studies of cisplatin binding to HEWL in DMSO media after 14 months of crystal storage - new refinement

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	295
Detector technology	CCD
Collection date	2012-01-25
Detector	APEX II CCD
Wavelength(s)	1.5418
Spacegroup name	P 43 21 2
Unit cell lengths	79.113, 79.113, 37.985
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.000
R-factor	0.1481
Rwork	0.146
R-free	0.17880
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4G4A
RMSD bond length	0.013
RMSD bond angle	1.578
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.030
High resolution limit [Å]	2.000	5.430	2.000
Rmerge	0.086	0.031	0.571
Rmeas	0.092	0.033	0.630
Rpim	0.032	0.010	0.264
Total number of observations	68208
Number of reflections	8602
<I/σ(I)>	8.8		2.7
Completeness [%]	100.0	99.4	100
Redundancy	7.9	11	5.6
CC(1/2)		1.000	0.865

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	4.7	295	HEWL co-crystallized with cisplatin with 5% DMSO media in 1 mL 10% sodium chloride + 1 ml 0.04 M sodium acetate, pH 4.7