4QTL

Crystal structure of human carbonic anhydrase isozyme II with inhibitor

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	2012-02-24
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	42.005, 40.913, 71.664
Unit cell angles	90.00, 103.91, 90.00

Refinement procedure

Resolution	16.160 - 1.800
R-factor	0.166
Rwork	0.161
R-free	0.20300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hlj
RMSD bond length	0.018
RMSD bond angle	2.011
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.19)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	16.165	16.170	1.900
High resolution limit [Å]	1.800	5.690	1.800
Rmerge	0.094	0.050	0.380
Rmeas		0.060	0.440
Rpim		0.030	0.190
Total number of observations		3441	16627
Number of reflections	22117
<I/σ(I)>	19.9	41.2	5.6
Completeness [%]	99.7	95.4	99.5
Redundancy	5.4	4.8	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	0.1M sodium BICINE (pH 9), 0.2M ammonium sulfate, 2M sodium malonate, VAPOR DIFFUSION, SITTING DROP, temperature 291K