4PYX

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	2012-10-30
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	42.022, 41.143, 71.519
Unit cell angles	90.00, 104.07, 90.00

Refinement procedure

Resolution	25.220 - 1.800
R-factor	0.183
Rwork	0.178
R-free	0.23000
Structure solution method	MR
Starting model (for MR)	3hlj
RMSD bond length	0.020
RMSD bond angle	2.137
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]	25.222	25.220	1.900
High resolution limit [Å]	1.800	5.690	1.800
Rmerge	0.127	0.084	0.422
Total number of observations		2488	10783
Number of reflections	21036
<I/σ(I)>	9.9	5.6	1.3
Completeness [%]	95.1	97.4	92
Redundancy	3.7	3.4	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	Crystallization buffer was 0.1M sodium BICINE, pH 9, 0.2 M ammonium sulfate and 2M sodium malonate pH 7 made from 1M sodium BICINE and 3.4M sodium malonate, VAPOR DIFFUSION, SITTING DROP, temperature 291K