8C0Q

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	2021-07-01
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 1 21 1
Unit cell lengths	42.271, 41.477, 72.164
Unit cell angles	90.00, 104.38, 90.00

Refinement procedure

Resolution	25.400 - 1.670
Rwork	0.175
R-free	0.21820
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	7bi5
RMSD bond length	0.009
RMSD bond angle	1.589
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]	25.400	25.400	1.700
High resolution limit [Å]	1.670	4.530	1.670
Rmerge	0.073	0.042	0.591
Rmeas	0.082	0.046	0.703
Rpim	0.038	0.018	0.374
Number of reflections	26790	1486	1158
<I/σ(I)>	15.6
Completeness [%]	94.0	99.3	81.3
Redundancy	3.9	6.2	2.9
CC(1/2)	0.998	0.999	0.622

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