4Q0L

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	2012-05-15
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1
Unit cell lengths	46.520, 75.211, 77.888
Unit cell angles	109.42, 101.60, 107.95

Refinement procedure

Resolution	22.090 - 2.000
R-factor	0.27
Rwork	0.264
R-free	0.32800
Structure solution method	MR
Starting model (for MR)	1jd0
RMSD bond length	0.014
RMSD bond angle	1.739
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]	22.110	22.110	2.110
High resolution limit [Å]	2.000	6.320	2.000
Rmerge	0.068	0.046	0.269
Total number of observations		4925	17103
Number of reflections	44882
<I/σ(I)>	12.2	7.4	2.6
Completeness [%]	74.5	85.3	64.9
Redundancy	2.9	3	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	291	Crystallization buffer: 0.1M ammonium citrate with pH 5.0 and 18% of PEG4000, VAPOR DIFFUSION, SITTING DROP, temperature 291K