8K73

Factor-inhibiting hypoxia-inducible factor in complex with Zn(II) and 2-(3-hydroxy-2-((1-(phenylsulfonyl)pyrrolidine-3-carbonyl)imino)-2,3-dihydrothiazol-4-yl)acetic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-28
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97625
Spacegroup name	P 41 21 2
Unit cell lengths	86.609, 86.609, 145.259
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.240 - 2.020
R-factor	0.2021
Rwork	0.201
R-free	0.22270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4b7k
RMSD bond length	0.003
RMSD bond angle	0.589
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	74.390	2.050
High resolution limit [Å]	2.020	2.020
Rmerge	0.079	4.740
Number of reflections	66833	1797
<I/σ(I)>	21.8	0.3
Completeness [%]	100.0	100
Redundancy	26.5	26.6
CC(1/2)	1.000	0.364

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.27 mM FIH, 0.5 mM zinc acetate, 2 mM RT105, 0.1 M HEPES, pH 7.5, 6%w/v PEG400, 1.6 M ammonium sulfate