8K71

Factor-inhibiting hypoxia-inducible factor in complex with Zn(II) and 2-(3-hydroxy-2-((2-((naphthalen-2-ylmethyl)sulfonyl)acetyl)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	2021-11-21
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97624
Spacegroup name	P 41 21 2
Unit cell lengths	86.587, 86.587, 146.499
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.230 - 2.230
R-factor	0.2022
Rwork	0.200
R-free	0.23570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4b7k
RMSD bond length	0.002
RMSD bond angle	0.550
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]	86.590	2.270
High resolution limit [Å]	2.230	2.230
Rmerge	0.127	4.050
Number of reflections	27886	1363
<I/σ(I)>	13.5	0.5
Completeness [%]	100.0	99.5
Redundancy	26.3	26.7
CC(1/2)	0.999	0.370

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 BNS, 0.1 M HEPES, pH 7.5, 6%w/v PEG400, 1.6 M ammonium sulfate