9F2F

Carbonic anhydrase II variant with bound iron complex in space group R3 (ArPase)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-04-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00003
Spacegroup name	H 3
Unit cell lengths	179.167, 179.167, 109.705
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.792 - 1.520
R-factor	0.1476
Rwork	0.146
R-free	0.16700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.483
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.12rc1_2801: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.792	1.550
High resolution limit [Å]	1.520	1.520
Rmerge	0.132	2.010
Rpim	0.042	0.660
Number of reflections	202072	20121
<I/σ(I)>	13	1.7
Completeness [%]	100.0	100
Redundancy	21.1	20.4
CC(1/2)	0.999	0.717

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1M Magnesium acetate tetrahydrate, 0.1M MOPS pH 7.5, 12% w/v PEG 8000