5W8B

Carbonic anhydrase II in complex with activating histamine pyridinium derivative

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	2016-05-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	42.268, 41.252, 72.096
Unit cell angles	90.00, 104.10, 90.00

Refinement procedure

Resolution	40.995 - 1.601
R-factor	0.1573
Rwork	0.156
R-free	0.18320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.007
RMSD bond angle	1.283
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.10pre_2097)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.995	20.000	1.630
High resolution limit [Å]	1.600	4.340	1.600
Rmerge	0.079	0.063	0.551
Rmeas	0.086	0.069	0.607
Rpim	0.033	0.026	0.248
Number of reflections	54244
<I/σ(I)>	8.9
Completeness [%]	98.1	99.9	98.9
Redundancy	6.2	6.5	5.8
CC(1/2)		0.996	0.859

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	296	1.4M Sodium Citrate, 50mM Tris, pH 7.8