3E1W

H. influenzae beta-carbonic anhydrase, variant D44N in 100 mM sodium 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	2007-04-11
Detector	ADSC QUANTUM 210
Wavelength(s)	0.950
Spacegroup name	P 41 21 2
Unit cell lengths	78.450, 78.450, 182.104
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.720 - 2.600
R-factor	0.216
Rwork	0.215
R-free	0.23900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2a8d
RMSD bond length	0.014
RMSD bond angle	1.457
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.25)
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	72.257	29.800	2.740
High resolution limit [Å]	2.600	8.220	2.600
Rmerge	0.108	0.074	0.538
Total number of observations		5531	15941
Number of reflections	18278
<I/σ(I)>	23.5	7.4	1.4
Completeness [%]	99.3	97.5	96
Redundancy	9.7	8.3	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	295	0.1 M MES, 0.8 M sodium acetate, 100 mM sodium bicarbonate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K