7QOB

Human Carbonic Anhydrase I in complex with benzoselenoate

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	2019-07-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	62.080, 70.640, 121.630
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.033 - 1.800
Rwork	0.205
R-free	0.24310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jv0
RMSD bond length	0.009
RMSD bond angle	1.700
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.540	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.135
Rmeas	0.147
Rpim	0.061
Number of reflections	50254	2944
<I/σ(I)>	8.8
Completeness [%]	99.8	99.2
Redundancy	10.6	10
CC(1/2)	0.780	0.798

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	293	28-31% PEG4000, 0.2 M Sodium acetate, 0.1 M Tris pH 8.5-9.0