6RVF

Crystal structure of hCA II in complex 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	2019-01-14
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 1 21 1
Unit cell lengths	42.380, 41.380, 71.940
Unit cell angles	90.00, 104.18, 90.00

Refinement procedure

Resolution	24.600 - 2.070
Rwork	0.184
R-free	0.22900
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1ca2
RMSD bond length	0.009
RMSD bond angle	1.428
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	24.600	24.600	2.110
High resolution limit [Å]	2.070	5.620	2.070
Rmerge	0.125	0.049	0.385
Rmeas	0.143	0.056	0.464
Rpim	0.068	0.026	0.253
Number of reflections	14691	752	727
<I/σ(I)>	7
Completeness [%]	98.0	93.5	97.3
Redundancy	4	4.3	2.8
CC(1/2)		0.997	0.783

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