4XIW

Carbonic anhydrase Cah3 from Chlamydomonas reinhardtii in complex with acetazolamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-02-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.984
Spacegroup name	P 32 2 1
Unit cell lengths	139.356, 139.356, 203.209
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.823 - 2.600
R-factor	0.1641
Rwork	0.161
R-free	0.22610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1koq
RMSD bond length	0.018
RMSD bond angle	1.476
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.700	2.690
High resolution limit [Å]	2.600	2.600
Rmerge	0.163	0.957
Number of reflections	70627
<I/σ(I)>	9.1	2
Completeness [%]	99.9	99.9
Redundancy	8.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.1	291	The protein solution (3.6 mg/mL) was mixed with acetazolamide to a final concentration of 1 mM. The reservoir contained 2.5 M NH4H2PO4, 0.1 M Tris-HCl, pH 8.0. The final pH of the drop was 4.1.