3ESC

cut-2a; NCN-Pt-Pincer-Cutinase Hybrid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	CCD
Collection date	2007-03-11
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9792
Spacegroup name	P 63
Unit cell lengths	83.949, 83.949, 55.771
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.000 - 1.200
Rwork	0.166
R-free	0.19400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1cua
RMSD bond length	0.020
RMSD bond angle	0.030
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.000	1.260
High resolution limit [Å]	1.200	1.200
Number of reflections	69883
<I/σ(I)>	13.6	2.3
Completeness [%]	100.0	100
Redundancy	7.2	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	291	10%(w/v) PEG-3350, 25%(v/v) glycerol, 0.1M 2-(bis(2-hydroxyethyl)amino)-2-(hydroxymethyl)propane-1,3-diol (BisTrisP), 0.2M sodium citrate, pH 6.5, VAPOR DIFFUSION, temperature 291K