6YVX

HIF prolyl hydroxylase 2 (PHD2/ EGLN1) in complex with bicyclic BB-287

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)	0.98000
Spacegroup name	P 63
Unit cell lengths	109.947, 109.947, 39.221
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.608 - 1.800
R-factor	0.161
Rwork	0.160
R-free	0.18920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2g19
RMSD bond length	0.014
RMSD bond angle	1.202
Data reduction software	DIALS
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	95.217	47.608	1.900
High resolution limit [Å]	1.800	5.690	1.800
Rmerge		0.066	1.319
Rmeas	0.093	0.069	1.380
Rpim	0.027	0.021	0.406
Number of reflections	25415	864	3660
<I/σ(I)>	13.1	7.2	2.4
Completeness [%]	100.0	99.8	100
Redundancy	11.3	10.5	11.4
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	Sample: (20 mg/ml PHD2 + 1 mM FeSO4 + 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 FeSO4; hanging drop vapour diffusion