6SDJ

Human Carbonic Anhydrase II in complex with (R)-1-aminopropan-2-ol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-03-10
Detector	DECTRIS PILATUS3 S 2M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	42.359, 41.103, 72.174
Unit cell angles	90.00, 104.19, 90.00

Refinement procedure

Resolution	35.440 - 1.020
R-factor	0.1289
Rwork	0.128
R-free	0.13960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.006
RMSD bond angle	1.010
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.103	1.080
High resolution limit [Å]	1.020	1.020
Number of reflections	120252	18157
<I/σ(I)>	13.51	3.74
Completeness [%]	98.1	92.1
Redundancy	3.5
CC(1/2)	0.998	0.960

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	Ammonium sulfate 2.7 M, TRIS 0.1, saturated with para-Chloromercuribenzoic acid