4LHI

Crystal structure of human carbonic anhydrase isozyme II with 5-(phenylsulfonyl)thiophene-2-sulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2013-03-07
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	41.957, 41.227, 71.278
Unit cell angles	90.00, 104.25, 90.00

Refinement procedure

Resolution	22.560 - 1.600
R-factor	0.189
Rwork	0.185
R-free	0.22500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hlj
RMSD bond length	0.021
RMSD bond angle	2.158
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	22.561	22.560	1.690
High resolution limit [Å]	1.600	5.060	1.600
Rmerge	0.052	0.034	0.391
Rmeas		0.040	0.520
Rpim		0.020	0.230
Total number of observations		5934	21036
Number of reflections	30936
<I/σ(I)>	13.9	29.2	2
Completeness [%]	98.5	98.9	93.3
Redundancy	5.7	5.7	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	291	0.1M sodium BICINE (pH 9), 2M sodium malonate (pH 7), VAPOR DIFFUSION, SITTING DROP, temperature 291K