6PLG

Crystal structure of human PHGDH complexed with Compound 15

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97625
Spacegroup name	P 1
Unit cell lengths	44.649, 112.699, 137.840
Unit cell angles	105.98, 96.20, 101.42

Refinement procedure

Resolution	45.420 - 2.930
R-factor	0.2761
Rwork	0.274
R-free	0.31480
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.766
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.030
High resolution limit [Å]	2.930	6.310	2.930
Rmerge	0.099	0.032	0.577
Rmeas	0.140	0.046	0.816
Rpim	0.099	0.032	0.577
Total number of observations	83204
Number of reflections	49500	5013	4939
<I/σ(I)>	6.8
Completeness [%]	93.3	94.7	93.5
Redundancy	1.7	1.7	1.7
CC(1/2)		0.997	0.750

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	297	27% PEG mme 5000, 180 mM ammonium sulfate, 90 mM MES pH 6.5, 2% glycerol, and 20 mM DL-malic acid pH 7.0