6NJ5

Thermostable variant of human carbonic anhydrase II with disordered tetrazine 2.0 at site 233

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-02-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	44.419, 72.460, 151.508
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.880 - 1.250
R-factor	0.168
Rwork	0.166
R-free	0.20600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ca2
RMSD bond length	0.008
RMSD bond angle	1.008
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.12_2829))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.880	1.270
High resolution limit [Å]	1.250	1.250
Number of reflections	55819	483
<I/σ(I)>	6.6	0.8
Completeness [%]	82.0	68
Redundancy	10.2	9.4
CC(1/2)	1.000	0.270

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		278	0.2 M SODIUM CHLORIDE, 0.1 M TRIS PH 8.5, 25% PEG 3350, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 278K