4GCC

Room temperature X-ray diffraction study of a 6-fold molar excess of a cisplatin/carboplatin mixture binding to HEWL, Dataset 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR-H
Temperature [K]	300
Detector technology	CCD
Collection date	2012-05-25
Detector	APEX II CCD
Wavelength(s)	1.5418
Spacegroup name	P 43 21 2
Unit cell lengths	79.863, 79.863, 37.802
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.470 - 2.000
R-factor	0.18885
Rwork	0.186
R-free	0.24842
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2w1y
RMSD bond length	0.018
RMSD bond angle	1.850
Data reduction software	APEX
Phasing software	PHASER (MR)
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.470	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.202	0.796
Number of reflections	8270
<I/σ(I)>	6.9	1.42
Completeness [%]	99.9	100
Redundancy	9.8	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		4.7	277	49 mg HEWL (3.2 mM), 3 mg cisplatin (10 mM), 3.7 mg carboplatin (10 mM) in 0.04 M sodium acetate buffer (462.5 uL) + 10% sodium chloride precipitant (462.5 uL) + 1 mM DMSO (75 uL), pH 4.7, BATCH, temperature 277K