6HKQ

Human GPX4 in complex with covalent Inhibitor ML162 (S enantiomer)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-26
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	32.734, 57.249, 81.311
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.810 - 1.540
R-factor	0.15116
Rwork	0.149
R-free	0.18416
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.701
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.810	1.590
High resolution limit [Å]	1.540	1.540
Rmeas	0.110	0.970
Rpim	0.030	0.330
Number of reflections	20009	1092
<I/σ(I)>	20.2	2.4
Completeness [%]	86.6	72.1
Redundancy	10.5	6.7
CC(1/2)		0.810

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	Reservoir made from 0.2 M ammonium sulfate, 20% (w/v) PEG 3350. Prio to crystal set-up, the protein was modified with covalent inhibitor, purified via gelfiltration and concentrated to 13.5 mg/ml in 50 mM TrisHCl pH 8.0, 150 mM NaCl, 5mM TCEP