3E2X

H. influenzae beta-carbonic anhydrase, variant V47A

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	2007-02-28
Detector	ADSC QUANTUM 210
Wavelength(s)	0.974
Spacegroup name	I 21 21 21
Unit cell lengths	48.141, 133.317, 143.892
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.980 - 2.550
R-factor	0.214
Rwork	0.211
R-free	0.28300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2a8d
RMSD bond length	0.013
RMSD bond angle	1.433
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.19)
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.322	38.320	2.690
High resolution limit [Å]	2.550	8.060	2.550
Rmerge	0.094	0.046	0.482
Total number of observations		1906	5786
Number of reflections	14811
<I/σ(I)>	13.8	11.5	1.6
Completeness [%]	95.7	95.9	82
Redundancy	4	3.6	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	0.1 M HEPES, 1.7 M ammonium sulfate, 4% PEG 400, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K