3DEA

Glomerella cingulata PETFP-cutinase complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2006-08-15
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	43.320, 88.320, 123.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.470 - 2.300
R-factor	0.186
Rwork	0.183
R-free	0.24800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dcn
RMSD bond length	0.015
RMSD bond angle	1.521
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.400	2.400
High resolution limit [Å]	2.300	2.300
Rmerge	0.088	0.530
Number of reflections	21478
<I/σ(I)>	16.8	2.7
Completeness [%]	98.8	97.7
Redundancy	5.4	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	290	0.1M HEPES, 70% (v/v) MPD, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 290K