6NJ3

Thermostable variant of human carbonic anhydrase with ordered 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	2016-02-08
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	44.144, 69.083, 81.106
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.550 - 1.010
R-factor	0.102
Rwork	0.100
R-free	0.12500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ca2
RMSD bond length	0.011
RMSD bond angle	0.955
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX ((1.12_2829))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.560	1.040
High resolution limit [Å]	1.010	1.010
Rmeas		135.100
Number of reflections	115504	1987
<I/σ(I)>	27.28	0.69
Completeness [%]	97.6	86.6
Redundancy	10.66	1.9
CC(1/2)		0.390

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		278	0.2 M AMMONIUM ACETATE, 0.1 M SODIUM ACETATE TRIHYDRATE PH 4.6, 30% PEG 4000, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 278K