6NJ4

Thermostable variant of human carbonic anhydrase with disordered tetrazine 2.0 reacted with strained trans-cyclooctene 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	44.079, 72.460, 152.108
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.660 - 1.300
R-factor	0.155
Rwork	0.154
R-free	0.17800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ca2
RMSD bond length	0.008
RMSD bond angle	1.010
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]	37.660	1.320
High resolution limit [Å]	1.300	1.300
Rmeas		222.000
Number of reflections	52578	2377
<I/σ(I)>	11.3	1.2
Completeness [%]	87.3	81
Redundancy	10.8	11.9
CC(1/2)	1.000	0.350

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