8FQZ

Carbonic Anhydrase II in complex with the alkyl urea 3j

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE F1
Synchrotron site	CHESS
Beamline	F1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9775
Spacegroup name	P 1 21 1
Unit cell lengths	42.277, 41.154, 71.914
Unit cell angles	90.00, 104.26, 90.00

Refinement procedure

Resolution	30.500 - 1.467
R-factor	0.1654
Rwork	0.164
R-free	0.18530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.012
RMSD bond angle	1.216
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.19)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.500	1.500
High resolution limit [Å]	1.400	1.400
Rmerge	0.040	0.570
Number of reflections	40672	12839
<I/σ(I)>	18.6
Completeness [%]	99.0
Redundancy	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	293	1.6 M sodium citrate, 50 mM Tris base