5JEG

Human carbonic anhydrase II (V121I) complexed with benzo[d]thiazole-2-sulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2015-04-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.1
Spacegroup name	P 1 21 1
Unit cell lengths	42.430, 41.480, 72.640
Unit cell angles	90.00, 104.64, 90.00

Refinement procedure

Resolution	35.722 - 1.190
R-factor	0.1328
Rwork	0.132
R-free	0.15610
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	2.214
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (dev_1839)

Data quality characteristics

	Overall
Low resolution limit [Å]	35.722
High resolution limit [Å]	1.190
Number of reflections	151070
<I/σ(I)>	1.34
Completeness [%]	98.3
Redundancy	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277.15	We soaked monoclinic crystals of HCAII with BTA (EVF) by carrying out the following steps: (i) We prepared soaking solutions containing 1.32 M sodium citrate, 1 mM ZnSO4, 100 mM Tris-HCl (pH 7.8), and 5 mM ligand. (ii) We combined 4 uL of soaking solution and 1-2 crystals of HCAII within a drop on the surface of a reservoir cover (EasyXtal CrystalSupport, Qiagen). (iii) To a clear plastic reservoir in a 15-reservoir plate (EasyXtal, Qiagen), we added 1 mL of soaking solution (without ligand present). We attached the reservoir cover to the reservoir and left the entire setup at 4 deg C for 1 week.