5HLL

Re-refinement of 4g4a: room-temperature X-ray diffraction study of cisplatin and its binding to His15 of HEWL after 14 months chemical exposure in the presence of DMSO.

Replaces:  4G4A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	300
Detector technology	CCD
Collection date	2012-01-25
Detector	APEX II CCD
Wavelength(s)	1.54
Spacegroup name	P 43 21 2
Unit cell lengths	79.144, 79.144, 37.997
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.390 - 1.700
R-factor	0.182
Rwork	0.180
R-free	0.22400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4g4a
RMSD bond length	0.013
RMSD bond angle	1.296
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692+SVN)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.390	1.728
High resolution limit [Å]	1.699	1.699
Rmerge	0.048	2.428
Number of reflections	13804
<I/σ(I)>	9.8	0.56
Completeness [%]	99.7	93.86
Redundancy	6.7	4.5
CC(1/2)	0.998

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, BATCH, TEMPERATURE 295K