6RVL

Crystal structure of hCA II with Urea, N-(1,3-dihydro-1-hydroxy-2,1-benzoxaborol-6-yl)-?N'-phenyl-

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2019-01-16
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 1 21 1
Unit cell lengths	42.450, 41.460, 72.010
Unit cell angles	90.00, 104.50, 90.00

Refinement procedure

Resolution	25.400 - 1.720
Rwork	0.176
R-free	0.20930
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1ca2
RMSD bond length	0.010
RMSD bond angle	1.570
Data reduction software	DENZO
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	1.750
High resolution limit [Å]	1.720	4.670	1.720
Rmerge	0.092	0.049	0.423
Rmeas	0.105	0.054	0.538
Rpim	0.050	0.023	0.328
Number of reflections	24550	1360	1024
<I/σ(I)>	13.7
Completeness [%]	94.3	99.3	80.1
Redundancy	3.8	5.6	2.4
CC(1/2)		0.994	0.716

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1.3 M sodium citrate, 0.1 M Tris-HCl, pH 8.5