4QJO

Crystal structure of catalytic domain of human carbonic anhydrase isozyme XII 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	2012-05-16
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1
Unit cell lengths	46.498, 66.558, 80.318
Unit cell angles	81.98, 84.31, 86.45

Refinement procedure

Resolution	23.590 - 1.800
R-factor	0.165
Rwork	0.161
R-free	0.20600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jd0
RMSD bond length	0.019
RMSD bond angle	1.968
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]	23.590	23.590	1.900
High resolution limit [Å]	1.800	5.690	1.800
Rmerge	0.050	0.056	0.153
Rmeas		0.040	0.220
Rpim		0.030	0.150
Total number of observations		5124	22765
Number of reflections	81977
<I/σ(I)>	15.3	29.8	4
Completeness [%]	93.3	96.8	89.8
Redundancy	2	1.9	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	291	0.1M ammonium citrate pH 5.0, 20% of PEG 4000, VAPOR DIFFUSION, SITTING DROP, temperature 291K