6MBY

Carbonic Anhydrase II in complex with Ferulic 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	2016-06-16
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.977
Spacegroup name	P 1 21 1
Unit cell lengths	42.146, 41.334, 72.051
Unit cell angles	90.00, 104.32, 90.00

Refinement procedure

Resolution	26.668 - 1.496
R-factor	0.1529
Rwork	0.152
R-free	0.17420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.009
RMSD bond angle	1.056
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHENIX
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	31.970	31.970	1.520
High resolution limit [Å]	1.496	8.190	1.500
Rmerge	0.058	0.027	0.467
Rmeas	0.069	0.032	0.558
Rpim	0.037	0.017	0.303
Number of reflections	38960	255	1870
<I/σ(I)>	13.3
Completeness [%]	99.6	96.7	97.2
Redundancy	3.3	3.3	3.2
CC(1/2)	0.998	0.999	0.855

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	298	1.6 M NaCitrate, 50 mM Tris