6XP1

Structure of human PYCR1 complexed with L-thiazolidine-2-carboxylate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9792
Spacegroup name	P 21 21 2
Unit cell lengths	164.364, 88.298, 116.914
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	67.234 - 1.750
R-factor	0.1849
Rwork	0.184
R-free	0.20970
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5uau
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHENIX
Refinement software	PHENIX (1.14)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	95.270	95.270	1.780
High resolution limit [Å]	1.750	9.590	1.750
Rmerge	0.051	0.023	1.832
Rmeas	0.056	0.025	2.023
Rpim	0.023	0.011	0.847
Total number of observations	957039	5981	46882
Number of reflections	170953	1143	8398
<I/σ(I)>	13.4	47.5	0.9
Completeness [%]	99.8	97.2	99.9
Redundancy	5.6	5.2	5.6
CC(1/2)	0.999	0.999	0.454

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	Crystallization reservoir contained 250 mM Li2SO4, 19% (w/v) PEG 3350, and 0.1 M HEPES at pH 7.5. Crystal was soaked in cryobuffer containing 50 mM D,L-thiazolidine-2-carboxylate and 20% PEG 200.