3E3F

H. influenzae beta-carbonic anhydrase, variant V47A with 100 mM bicarbonate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE F2
Synchrotron site	CHESS
Beamline	F2
Temperature [K]	100
Detector technology	CCD
Collection date	2007-04-14
Detector	ADSC QUANTUM 210
Wavelength(s)	0.980
Spacegroup name	P 41 21 2
Unit cell lengths	83.897, 83.897, 184.867
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.930 - 2.300
R-factor	0.195
Rwork	0.193
R-free	0.23000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2a8d
RMSD bond length	0.017
RMSD bond angle	1.566
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.25)
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	76.472	2.420
High resolution limit [Å]	2.300	2.300
Rmerge	0.066	0.367
Total number of observations		16260
Number of reflections	30001
<I/σ(I)>	22.6	2.1
Completeness [%]	99.2	94.6
Redundancy	8.2	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295	0.1 M HEPES, 0.7 M sodium potassium tartrate, 100 mM sodium bicarbonate, 12 mg/mL protein, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K