6H29

HUMAN CARBONIC ANHYDRASE II IN COMPLEX WITH BENZYL CARBAMATE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2017-10-05
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 1 21 1
Unit cell lengths	42.323, 41.586, 71.818
Unit cell angles	90.00, 104.38, 90.00

Refinement procedure

Resolution	28.800 - 1.460
Rwork	0.169
R-free	0.18420
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6equ
RMSD bond length	0.010
RMSD bond angle	1.545
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]	28.800	28.800	1.490
High resolution limit [Å]	1.460	3.960	1.460
Rmerge	0.046	0.033	0.194
Rmeas	0.051	0.035	0.245
Rpim	0.020	0.011	0.147
Number of reflections	41125	2207	1580
<I/σ(I)>	32
Completeness [%]	97.3	99.6	74.7
Redundancy	4.6	9.2	2.1
CC(1/2)		0.999	0.928

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	1.3 M sodium citrate, 60 mM Tris-HCl