4QJM

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	2012-08-04
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	42.187, 41.090, 71.981
Unit cell angles	90.00, 104.12, 90.00

Refinement procedure

Resolution	20.550 - 1.750
R-factor	0.166
Rwork	0.161
R-free	0.21200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hlj
RMSD bond length	0.019
RMSD bond angle	2.127
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]	20.618	20.620	1.840
High resolution limit [Å]	1.750	5.530	1.750
Rmerge		0.057	0.177
Rmeas		0.090	0.260
Rpim		0.050	0.140
Total number of observations		2745	12178
Number of reflections	23685
<I/σ(I)>	12.6	22.3	5.1
Completeness [%]	97.4	98.4	95.4
Redundancy	3.6	3.4	3.6

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 pH 7, VAPOR DIFFUSION, SITTING DROP, temperature 291K