9LR6

Zn-Carbonic Anhydrase II complexed with 3NPA at RT

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 5C (4A)
Synchrotron site	PAL/PLS
Beamline	5C (4A)
Temperature [K]	293
Detector technology	CCD
Collection date	2018-11-03
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9794
Spacegroup name	P 1 21 1
Unit cell lengths	42.889, 41.795, 72.869
Unit cell angles	90.00, 104.63, 90.00

Refinement procedure

Resolution	21.434 - 1.250
Rwork	0.122
R-free	0.14420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.934
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC (5.8.0430)
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.270
High resolution limit [Å]	1.250	1.250
Rmerge	0.097	0.480
Rmeas	0.112	0.553
Rpim	0.055	0.270
Number of reflections	69133	3457
<I/σ(I)>	13.8	2.2
Completeness [%]	99.7	100
Redundancy	4.2	4.1
CC(1/2)	0.980	0.810

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