5BQ1

Capturing Carbon Dioxide in beta Carbonic Anhydrase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE F1
Synchrotron site	CHESS
Beamline	F1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-04-08
Detector	ADSC QUANTUM 210
Wavelength(s)	0.978
Spacegroup name	I 2 2 2
Unit cell lengths	71.874, 78.114, 87.707
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.166 - 1.600
R-factor	0.1751
Rwork	0.173
R-free	0.19940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.998
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.630
High resolution limit [Å]	1.600	4.340	1.600
Rmerge	0.085	0.070	0.499
Total number of observations	458548
Number of reflections	32600
<I/σ(I)>	15.7
Completeness [%]	99.3	91.6	98.3
Redundancy	14.1	12.4	10.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	7	295	PEG 200, Tris-HCl