1QUP

CRYSTAL STRUCTURE OF THE COPPER CHAPERONE FOR SUPEROXIDE DISMUTASE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 5ID-B
Synchrotron site	APS
Beamline	5ID-B
Temperature [K]	113
Detector technology	CCD
Collection date	1998-06-01
Detector	MARRESEARCH
Wavelength(s)	0.97917,0.97901,0.99489,0.96396
Spacegroup name	P 21 21 2
Unit cell lengths	87.450, 111.450, 52.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.800
R-factor	0.213
Rwork	0.213
R-free	0.23800
RMSD bond length	0.005
RMSD bond angle	25.300 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MLPHARE
Refinement software	CNS (0.4)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.850
High resolution limit [Å]	1.800	1.800
Rmerge	0.040	0.180
Total number of observations	435477 *
Number of reflections	89322
<I/σ(I)>	14.2
Completeness [%]	97.0	71.9
Redundancy	5	1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	25 *	PEG 4000, AMMONIUM SULFATE, HEPES, BETA-MERCAPTOETHANOL, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
1	VAPOR DIFFUSION, HANGING DROP	7.5	25 *	PEG 4000, AMMONIUM SULFATE, HEPES, BETA-MERCAPTOETHANOL, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	HEPES	100 (mM)
2	1	reservoir	ammonium sulfate	270 (mM)
3	1	reservoir	PEG4000	15 (%)
4	1	reservoir	beta-mercaptoethanol	2.25 (mM)