6RW1

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2019-01-18
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 1 21 1
Unit cell lengths	42.420, 41.490, 72.130
Unit cell angles	90.00, 104.54, 90.00

Refinement procedure

Resolution	26.700 - 1.700
Rwork	0.179
R-free	0.20530
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1ca2
RMSD bond length	0.011
RMSD bond angle	1.527
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]	26.700	26.700	1.730
High resolution limit [Å]	1.700	4.610	1.700
Rmerge	0.062	0.038	0.389
Rmeas	0.068	0.040	0.493
Rpim	0.028	0.013	0.295
Number of reflections	26109	1408	1005
<I/σ(I)>	20.3
Completeness [%]	96.5	99.4	75.1
Redundancy	4.5	9	2.1
CC(1/2)		0.999	0.794

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