2CUA

THE CUA DOMAIN OF CYTOCHROME BA3 FROM THERMUS THERMOPHILUS

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL1-5
Synchrotron site	SSRL
Beamline	BL1-5
Temperature [K]	100
Detector technology	CCD
Collection date	1998-01
Detector	ADSC QUANTUM 4
Wavelength(s)	1.5498,1.3799,1.3780,1.3050,1.0
Spacegroup name	P 1 21 1
Unit cell lengths	34.900, 70.600, 53.500
Unit cell angles	90.00, 98.12, 90.00

Refinement procedure

Resolution	50.000 - 1.600
R-factor	0.226 *
R-free	0.29600 *
Structure solution method	MAD
RMSD bond length	0.020
RMSD bond angle	0.029
Data reduction software	MOSFLM
Data scaling software	CCP4 ((SCALA))
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.700
High resolution limit [Å]	1.600	1.600
Rmerge	0.063	0.093
Total number of observations	119934 *
Number of reflections	30110
<I/σ(I)>	10.2	8.8
Completeness [%]	92.4	73.2
Redundancy	1.8	1.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *	6.5		0.2-20% MPEG 5K 100MM NA CACODYLATE PH 6.5 1MM ZNCL2

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	mPEG5000	0.2-20 (%)
2	1	1	sodium cacodylate	100 (mM)
3	1	1		(mM)