8P6U

Human carbonic anhydrase II containing 5-fluorotryptophanes

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	BRUKER D8 QUEST
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-25
Detector	Bruker PHOTON III
Wavelength(s)	1.541
Spacegroup name	P 1 21 1
Unit cell lengths	41.850, 41.280, 71.720
Unit cell angles	90.00, 104.10, 90.00

Refinement procedure

Resolution	20.900 - 1.300
R-factor	0.1458
Rwork	0.144
R-free	0.17530
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.474
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	1.330
High resolution limit [Å]	1.300	1.300
Rmerge	0.056	0.200
Number of reflections	56391	4094
<I/σ(I)>	8.46	3
Completeness [%]	96.1
Redundancy	2
CC(1/2)	0.990	0.930

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	2.9M ammonium sulfate