7Y2K

apo-Carbonic Anhydrase II soaked in 3NPA after UV at 90 K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 6D
Synchrotron site	PAL/PLS
Beamline	6D
Temperature [K]	90
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	42.047, 41.321, 72.278
Unit cell angles	90.00, 104.45, 90.00

Refinement procedure

Resolution	29.000 - 1.250
R-factor	0.12292
Rwork	0.121
R-free	0.16314
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6luu
RMSD bond length	0.030
RMSD bond angle	2.546
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	0.036	0.223
Rmeas	0.042	0.258
Rpim	0.021	0.130
Number of reflections	63269	2961
<I/σ(I)>	32.6	5.9
Completeness [%]	94.9	90.7
Redundancy	3.9	3.9
CC(1/2)	0.998	0.953

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