5JQT

Crystal structure of human carbonic anhydrase II in complex with Benzoxaborole at pH 7.4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2015-02-25
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 1 21 1
Unit cell lengths	42.234, 41.104, 71.831
Unit cell angles	90.00, 103.92, 90.00

Refinement procedure

Resolution	69.720 - 1.360
R-factor	0.1232
Rwork	0.121
R-free	0.16470
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1ca2
RMSD bond length	0.018
RMSD bond angle	2.277
Data reduction software	CrystalClear
Data scaling software	SCALEPACK
Phasing software	REFMAC (5.8.0073)
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	69.720	50.000	1.380
High resolution limit [Å]	1.360	3.690	1.360
Rmerge	0.050	0.040	0.292
Total number of observations	183415
Number of reflections	50126
<I/σ(I)>	24.6
Completeness [%]	97.4	99.6	79.1
Redundancy	3.7	6.3	2.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	298	2.4 M SODIUM MALONATE