7BI5

Human CA II in complex with benzyl alcohol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2019-10-18
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 1 21 1
Unit cell lengths	42.324, 41.333, 71.860
Unit cell angles	90.00, 104.30, 90.00

Refinement procedure

Resolution	32.100 - 1.740
Rwork	0.170
R-free	0.19380
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1ca2
RMSD bond length	0.009
RMSD bond angle	1.570
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]	32.100	32.100	1.770
High resolution limit [Å]	1.740	4.720	1.740
Rmerge	0.078	0.037	0.330
Rmeas	0.086	0.040	0.419
Rpim	0.035	0.015	0.254
Number of reflections	24079	1319	945
<I/σ(I)>	16.5
Completeness [%]	95.9	99.5	75.2
Redundancy	5.3	6.9	2.1
CC(1/2)	0.998	0.999	0.807

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	1.3 M sodium citrate, 0.1 M Tris-HCl