8C0R

Crystal structure of human carbonic anhydrase II in complex with a coumarin derivative.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2021-07-02
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 1 21 1
Unit cell lengths	42.342, 41.484, 72.053
Unit cell angles	90.00, 104.38, 90.00

Refinement procedure

Resolution	24.600 - 1.560
Rwork	0.177
R-free	0.20050
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	7bi5
RMSD bond length	0.009
RMSD bond angle	1.554
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	24.600	24.600	1.590
High resolution limit [Å]	1.560	4.230	1.560
Rmerge	0.070	0.040	0.359
Rmeas	0.077	0.043	0.448
Rpim	0.032	0.015	0.261
Number of reflections	33655	1803	1241
<I/σ(I)>	19.4
Completeness [%]	96.4	99.3	71.9
Redundancy	4.2	7.9	2.3
CC(1/2)	0.998	0.999	0.801

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	1.3 M SODIUM CITRATE, 100 mM TRIS-HCL