9GFV

HUMAN CARBONIC ANHYDRASE II IN COMPLEX WITH 4-methylphenyl-boronic acid

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 11.2C
Synchrotron site	ELETTRA
Beamline	11.2C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-02-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	42.540, 41.362, 72.254
Unit cell angles	90.00, 104.32, 90.00

Refinement procedure

Resolution	35.640 - 1.140
R-factor	0.12873
Rwork	0.128
R-free	0.14485
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.012
RMSD bond angle	1.944
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	REFMAC (5.8.0425)
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.160
High resolution limit [Å]	1.140	3.090	1.140
Rmerge	0.078	0.030	0.475
Rmeas	0.095	0.036	0.596
Rpim	0.052	0.019	0.355
Number of reflections	87111	4566	4208
<I/σ(I)>	9.3		2.1
Completeness [%]	98.1	99.3	96.1
Redundancy	3	3.2	2.6
CC(1/2)	0.989	0.997	0.703

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	1.3 M SODIUM CITRATE, 0.1 M TRIS-HCL