9KH8

Co-Carbonic Anhydrase II complexed with 3NPA before 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	42.191, 41.220, 72.260
Unit cell angles	90.00, 104.25, 90.00

Refinement procedure

Resolution	30.000 - 1.200
R-factor	0.1357
Rwork	0.134
R-free	0.16438
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.030
RMSD bond angle	2.544
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	0.098	0.337
Rmeas	0.116	0.394
Rpim	0.060	0.203
Number of reflections	74142	3614
<I/σ(I)>	12.8	4.1
Completeness [%]	98.2	96.3
Redundancy	3.7	3.7
CC(1/2)	0.978	0.881

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