6NJ2

thermostable carbonic anhydrase II variant with tetrazine 2.0 at site 186

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	2015-04-27
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	61.440, 93.680, 101.160
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.250 - 1.500
R-factor	0.173
Rwork	0.172
R-free	0.19600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ca2
RMSD bond length	0.031
RMSD bond angle	1.031
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((1.12_2829))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.040	1.540
High resolution limit [Å]	1.500	1.500
Rmeas		435.500
Number of reflections	94004	6873
<I/σ(I)>	8.72	0.61
Completeness [%]	99.9	100
Redundancy	7.4	10.9
CC(1/2)	0.990	0.200

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		278	0.2 M AMMONIUM SULFATE, 30% PEG 4000, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 278K