6WQ9

Carbonic Anhydrase II Complexed with 3-((2-((Naphthalen-2-ylmethyl)(4-sulfamoylphenethyl)amino)-2-oxoethyl)(phenethyl)amino)propanoic acid

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	2019-03-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.977
Spacegroup name	P 1 21 1
Unit cell lengths	42.312, 41.345, 72.285
Unit cell angles	90.00, 104.36, 90.00

Refinement procedure

Resolution	21.134 - 1.305
R-factor	0.15
Rwork	0.149
R-free	0.17290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHENIX
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.010	35.010	1.330
High resolution limit [Å]	1.305	7.150	1.310
Rmerge	0.034	0.019	0.401
Rmeas	0.040	0.023	0.510
Rpim	0.022	0.013	0.310
Total number of observations		1198	3611
Number of reflections	55484	385	1753
<I/σ(I)>	21.7	63.2	2.3
Completeness [%]	94.3	97.4	60.2
Redundancy	3.2	3.1	2.1
CC(1/2)	0.999	0.999	0.771

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	298	1.6M sodium citrate and 50mM tris