7Y2Q

apo-Carbonic Anhydrase II soaked in 3NPA after UV at 200 K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 6D
Synchrotron site	PAL/PLS
Beamline	6D
Temperature [K]	200
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	42.249, 41.542, 72.492
Unit cell angles	90.00, 104.30, 90.00

Refinement procedure

Resolution	29.160 - 1.350
R-factor	0.11207
Rwork	0.110
R-free	0.15668
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6luu
RMSD bond length	0.027
RMSD bond angle	2.418
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	1.370
High resolution limit [Å]	1.350	1.350
Rmerge	0.039	0.365
Rmeas	0.045	0.425
Rpim	0.023	0.216
Number of reflections	51438	2466
<I/σ(I)>	32.9	3.5
Completeness [%]	95.7	93
Redundancy	3.9	3.8
CC(1/2)	0.997	0.871

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