1I4U

THE C1 SUBUNIT OF ALPHA-CRUSTACYANIN

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	CCD
Collection date	2000-09-03
Detector	MARRESEARCH
Wavelength(s)	1.77, 0.72
Spacegroup name	P 21 21 21
Unit cell lengths	41.230, 79.720, 109.490
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 1.150
R-factor	0.1496 *
Rwork	0.150
R-free	0.18800
Structure solution method	ab initio using S positions from 'anomalous data' collected at 1.77A wavelength
RMSD bond length	0.013
RMSD bond angle	2.400
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SnB
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	1.120
High resolution limit [Å]	1.100	1.100
Rmerge	0.051	0.453
Number of reflections	145492
<I/σ(I)>	24.5
Completeness [%]	99.6	99.1
Redundancy	3.3	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	298	Wright, C.E., (1992) J. Mol. Biol., 224, 283. *
1	VAPOR DIFFUSION, SITTING DROP	9	298	Wright, C.E., (1992) J. Mol. Biol., 224, 283. *