3UL5

Saccharum officinarum canecystatin-1 in space group C2221

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE W01B-MX2
Synchrotron site	LNLS
Beamline	W01B-MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2008-06-26
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.45
Spacegroup name	C 2 2 21
Unit cell lengths	99.768, 113.993, 86.776
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.388 - 2.300
R-factor	0.226
Rwork	0.225
R-free	0.25170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ima
RMSD bond length	0.003
RMSD bond angle	0.677
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (2011_01_25_1225)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.000
High resolution limit [Å]	2.300	2.300
Number of reflections	22328
Completeness [%]	100.0	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	100mM Bis-tris pH 7.0, 3.5M Sodium Formate, VAPOR DIFFUSION, HANGING DROP, temperature 293K