4LT3

HEWL co-crystallized with Carboplatin in non-NaCl conditions: crystal 2 processed using the XDS software package

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	127
Detector technology	CCD
Collection date	2013-05-08
Detector	APEX II CCD
Wavelength(s)	1.5418
Spacegroup name	P 43 21 2
Unit cell lengths	77.120, 77.120, 36.560
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.280 - 2.000
R-factor	0.19865
Rwork	0.196
R-free	0.25750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2w1y
RMSD bond length	0.015
RMSD bond angle	1.650
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.410	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.248	2.270
Number of reflections	7488
<I/σ(I)>	14.6	0.5
Completeness [%]	95.0	32.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4	294	2 uL protein/carboplatin/DMSO solution [20 mg (0.6 mM) HEWL + 1.4 mg (1.8 mM) carboplatin in 1 mL distilled water + 75 uL DMSO] + 2 uL reservoir solution [65% MPD, 0.1 M citric acid, pH 4.0] against 1 mL of reservoir solution, crystals grew after ~4 weeks, data collected 5 weeks after crystal growth, VAPOR DIFFUSION, HANGING DROP, temperature 294K