7UMP

CRYSTAL STRUCTURE OF PHD2 CATALYTIC DOMAIN (CID 7465) IN COMPLEX WITH AKB-6548 AT 1.8 A RESOLUTION

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2017-07-20
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 63
Unit cell lengths	111.400, 111.400, 40.420
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.710 - 1.800
Rwork	0.169
R-free	0.20200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ouh
RMSD bond length	0.007
RMSD bond angle	0.906
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.850
High resolution limit [Å]	1.800	1.800
Rmerge	0.055	0.503
Number of reflections	26873	1644
<I/σ(I)>	20.6	3.47
Completeness [%]	100.0	100
Redundancy	7.29

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.5	299	100 MM SODIUM ACETATE PH 5.5, 21% PEG1500, 15% MPD, 300 MM MGSO4, 4 MM AKB-6548