6YW1

HIF prolyl hydroxylase 2 (PHD2/ EGLN1) in complex with 2OG and RaPID-derived silent allosteric cyclic peptide 3C (14-mer)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-08
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	P 65
Unit cell lengths	46.531, 46.531, 202.345
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.297 - 1.460
R-factor	0.1648
Rwork	0.164
R-free	0.17460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5l9r
RMSD bond length	0.009
RMSD bond angle	0.990
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.510
High resolution limit [Å]	1.460	3.150	1.460
Rmerge	0.060	0.035	1.108
Rmeas	0.064	0.037
Rpim	0.024	0.013	0.537
Number of reflections	42887	4354	4250
<I/σ(I)>	28.4		1.45
Completeness [%]	100.0	100	100
Redundancy	7.6	7.8	7.2
CC(1/2)	0.999	0.999	0.617

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Sample: 1.0 mM PHD2, 1.5 mM MnCl2, 2.0 mM compound, 1.0 mM 3C; Reservoir: 0.1 M Bis-Tris pH 6.5, 15.0 % PEG 3350, 0.002 M MnCl2; Sitting drop (300 nl), protein-to-well ratio, 1:2