6NJ6

Thermostable variant of human carbonic anhydrase with tetrazine 2.0 at site 186 reacted with sTCO in crystallo

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2015-10-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	65.330, 93.860, 100.380
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.760 - 1.600
R-factor	0.165
Rwork	0.164
R-free	0.19300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ca2
RMSD bond length	0.019
RMSD bond angle	1.052
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]	65.330	1.630
High resolution limit [Å]	1.600	1.600
Number of reflections	82090	4002
<I/σ(I)>	15.2	0.8
Completeness [%]	100.0	100
Redundancy	14
CC(1/2)	1.000	0.320

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