1I6O

CRYSTAL STRUCTURE OF E. COLI BETA CARBONIC ANHYDRASE (ECCA)

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	1999-11-08
Detector	ADSC QUANTUM 4
Wavelength(s)	0.96112,0.97950,0.97970,1.07812,1.28109
Spacegroup name	P 43 2 2
Unit cell lengths	81.244, 81.244, 162.137
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.360 - 2.200
R-factor	0.212
Rwork	0.212
R-free	0.24300
Structure solution method	MAD
RMSD bond length	0.005
RMSD bond angle	1.100
Data reduction software	MOSFLM
Data scaling software	CCP4 ((SCALA))
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.000	2.250
High resolution limit [Å]	2.130	2.130
Rmerge	0.054	0.255
Total number of observations	237761 *
Number of reflections	30857 *
<I/σ(I)>	25.2
Completeness [%]	99.0	94.5
Redundancy	7.7	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.3 *	20 *	ammonium sulfate, PEG 400, MES pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	12 (mg/ml)
2	1	drop	Tris-HCl	20 (mM)
3	1	drop		100 (mM)
4	1	reservoir	ammonium sulfate	1.6-1.8 (M)
5	1	reservoir	MES	0.1 (M)
6	1	reservoir	PEG400	4 (%)