7Y2S

Ni-Carbonic Anhydrase II complexed with 3NPA after UV at 100 K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	100
Detector technology	CCD
Collection date	2020-12-02
Detector	ADSC QUANTUM 270
Wavelength(s)	0.97934
Spacegroup name	P 1 21 1
Unit cell lengths	42.412, 41.133, 71.772
Unit cell angles	90.00, 104.05, 90.00

Refinement procedure

Resolution	29.090 - 1.200
R-factor	0.12746
Rwork	0.126
R-free	0.15352
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lv5
RMSD bond length	0.038
RMSD bond angle	2.788
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	1.220
High resolution limit [Å]	1.200	1.200
Rmerge	0.055	0.285
Rmeas	0.065	0.332
Rpim	0.033	0.169
Number of reflections	72103	3438
<I/σ(I)>	21.5	5.1
Completeness [%]	95.4	91.7
Redundancy	3.8	3.8
CC(1/2)	0.997	0.919

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