6PLF

Crystal structure of human PHGDH complexed with Compound 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-11-11
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.07822
Spacegroup name	P 1 21 1
Unit cell lengths	43.202, 126.192, 59.504
Unit cell angles	90.00, 99.76, 90.00

Refinement procedure

Resolution	40.370 - 1.700
R-factor	0.1864
Rwork	0.184
R-free	0.22330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.700
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.760
High resolution limit [Å]	1.700	3.660	1.700
Rmerge	0.060	0.040	0.568
Rmeas	0.072	0.048	0.692
Rpim	0.039	0.025	0.390
Total number of observations	209488
Number of reflections	66230	6885	6538
<I/σ(I)>	14.6
Completeness [%]	96.0	98.4	95
Redundancy	3.2	3.5	2.9
CC(1/2)		0.996	0.766

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	297	0.1 M Bis-Tris pH 5.5 and a range of PEG 3350 (24% to 29%), using micro-seeding