6XP2

Structure of human PYCR1 complexed with L-thiazolidine-4-carboxylate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CMOS
Collection date	2018-04-26
Detector	RDI CMOS_8M
Wavelength(s)	1.000
Spacegroup name	P 21 21 2
Unit cell lengths	163.157, 88.000, 115.789
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.226 - 2.300
R-factor	0.1995
Rwork	0.198
R-free	0.24730
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]	49.230	49.230	2.350
High resolution limit [Å]	2.300	11.270	2.300
Rmerge	0.091	0.023	0.915
Rmeas	0.099	0.025	0.989
Rpim	0.038	0.010	0.371
Total number of observations	515383	4628	32323
Number of reflections	74689	731	4551
<I/σ(I)>	15.5	44.9	2.2
Completeness [%]	99.9	98.4	100
Redundancy	6.9	6.3	7.1
CC(1/2)	0.998	1.000	0.848

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 L-thiazolidine-4-carboxylate and 20% PEG 200.