7Y2M

apo-Carbonic Anhydrase II soaked in 3NPA after UV at 140 K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 6D
Synchrotron site	PAL/PLS
Beamline	6D
Temperature [K]	140
Detector technology	CCD
Collection date	2020-10-16
Detector	RAYONIX MX225-HS
Wavelength(s)	0.97934
Spacegroup name	P 1 21 1
Unit cell lengths	42.114, 41.378, 72.371
Unit cell angles	90.00, 104.43, 90.00

Refinement procedure

Resolution	29.050 - 1.250
R-factor	0.12021
Rwork	0.118
R-free	0.15949
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6luu
RMSD bond length	0.029
RMSD bond angle	2.509
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC (5.8.0135)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.270
High resolution limit [Å]	1.250	1.250
Rmerge	0.037	0.229
Rmeas	0.043	0.266
Rpim	0.022	0.134
Number of reflections	63574	3011
<I/σ(I)>	32.8	5.6
Completeness [%]	94.9	90.9
Redundancy	3.9	3.9
CC(1/2)	0.998	0.954

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	293	1.3 M sodium citrate, 50 mM Tris-HCl