3TXI

HEWL co-crystallization with carboplatin in DMSO media with paratone as the cryoprotectant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2011-01-31
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 43 21 2
Unit cell lengths	78.023, 78.023, 36.970
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.170 - 1.600
R-factor	0.18955
Rwork	0.187
R-free	0.23296
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2w1y
RMSD bond length	0.022
RMSD bond angle	2.042
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	PHASER (MOLECULAR REPLACEMENT)
Refinement software	REFMAC (5.5.0110)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.180	1.660
High resolution limit [Å]	1.600	1.600
Rmerge	0.054	0.220
Number of reflections	14573
<I/σ(I)>	35.9	6.2
Completeness [%]	93.5	90.5
Redundancy	23.27	7.38

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH	4.7	295	49 mg HEWL + 3.7 mg carboplatin in 462.5 uL 0.04 M sodium acetate + 75 uL DMSO + 462.5 uL 10% sodium chloride, with paratone as cryoprotectant, pH 4.7, BATCH, temperature 295K