4G4B

Room temperature X-ray diffraction study of cisplatin binding to HEWL in DMSO media with NAG after 7 months of crystal storage

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	295
Detector technology	CCD
Collection date	2012-01-24
Detector	APEX II CCD
Wavelength(s)	1.5418
Spacegroup name	P 43 21 2
Unit cell lengths	78.822, 78.822, 38.019
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.736 - 2.100
R-factor	0.16233
Rwork	0.159
R-free	0.22701
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2w1y
RMSD bond length	0.018
RMSD bond angle	2.531
Data reduction software	EVAL15 (15)
Data scaling software	EVAL15 (15)
Phasing software	PHASER (MR)
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.736	2.130
High resolution limit [Å]	2.100	2.100
Rmerge	0.177	0.749
Number of reflections	7055
<I/σ(I)>	16.1	5.1
Completeness [%]	52.6	100
Redundancy	19.2	13.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH	4.7	295	HEWL co-crystallized with cisplatin and NAG in 7.5% DMSO media in 1 mL 10% sodium chloride + 1 ml 0.04 M sodium acetate, pH 4.7, BATCH, temperature 295K