6RVK

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	2019-01-15
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 1 21 1
Unit cell lengths	42.350, 41.360, 72.170
Unit cell angles	90.00, 104.23, 90.00

Refinement procedure

Resolution	20.000 - 1.580
Rwork	0.169
R-free	0.19700
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1ca2
RMSD bond length	0.011
RMSD bond angle	1.673
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]	20.000	20.000	1.610
High resolution limit [Å]	1.580	4.280	1.580
Rmerge	0.062	0.038	0.354
Rmeas	0.068	0.040	0.429
Rpim	0.028	0.014	0.236
Total number of observations	154167
Number of reflections	32939	1753	1460
<I/σ(I)>	17.3
Completeness [%]	98.3	100	87.5
Redundancy	4.7	8.3	2.9
CC(1/2)		0.999	0.852

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