6IVE

Molecular structure of a thermostable and a Zinc ion binding gamma-class carbonic anhydrase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-06-30
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97861
Spacegroup name	P 1
Unit cell lengths	48.687, 69.232, 83.334
Unit cell angles	75.22, 74.39, 89.20

Refinement procedure

Resolution	46.809 - 2.300
R-factor	0.183
Rwork	0.181
R-free	0.22300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4n27
RMSD bond length	0.003
RMSD bond angle	0.643
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.340
High resolution limit [Å]	2.300	2.300
Rmerge	0.196
Rmeas	0.196
Number of reflections	44102
<I/σ(I)>	7.83	2
Completeness [%]	97.1	92.6
Redundancy	3.2	2.4
CC(1/2)		0.848

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	200mM tripotassium orthophosphate (pH 8.9), 19% (wt/vol) PEG 3350, 5% (vol/vol) glycerol