6YVZ

HIF prolyl hydroxylase 2 (PHD2/ EGLN1) in complex with bicyclic JLS-367

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-05-05
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9800
Spacegroup name	P 63
Unit cell lengths	109.880, 109.880, 39.080
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.150 - 1.910
R-factor	0.1684
Rwork	0.167
R-free	0.20350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2g19
RMSD bond length	0.014
RMSD bond angle	1.173
Data reduction software	XDS
Data scaling software	Aimless (0.5.1)
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.150	36.150	1.960
High resolution limit [Å]	1.910	8.540	1.910
Rmerge	0.098	0.059	1.336
Rmeas	0.103	0.062	1.396
Rpim	0.031	0.019	0.403
Number of reflections	21231	266	1587
<I/σ(I)>	14.5		2.1
Completeness [%]	99.9	98.4	100
Redundancy	11.4	10.2	12
CC(1/2)	0.998	0.998	0.662

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	Sample: (~20 mg/ml-1 PHD2 + 1 mM MnCl2 + 2 mM compound); Reservoir: 1.6-2.0 M (NH4)2SO4, 2-8% dioxane, 0.1 M MES-Na pH 6.5, and 1 mM MnCl2; Sitting drop (2 ul), protein-to-well ratio, 1:1, 293K