7BEZ

Zinc bound domain 3 of carbonic anhydrase from marine diatom Thalassiosira weissflogii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2017-04-12
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	C 1 2 1
Unit cell lengths	117.754, 62.511, 75.397
Unit cell angles	90.00, 120.06, 90.00

Refinement procedure

Resolution	33.235 - 1.981
Rwork	0.208
R-free	0.24300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3uk8
RMSD bond length	0.009
RMSD bond angle	1.491
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.020
High resolution limit [Å]	1.980	5.400	1.980
Rmerge	0.093	0.049	0.454
Rmeas	0.103	0.053	0.555
Rpim	0.043	0.019	0.311
Number of reflections	31341	1701	1257
<I/σ(I)>	12	35.5	2.1
Completeness [%]	95.2	99.7	75.7
Redundancy	4.7	7.9	2.7
CC(1/2)		0.998	0.794

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	27% (w/v) PEG3350, 20 mM sodium dihydrogen phosphate, 100 mM HEPES