8DKG

Structure of PYCR1 Thr171Met variant complexed with NADH

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	2022-03-28
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	110.603, 179.929, 88.304
Unit cell angles	90.00, 107.01, 90.00

Refinement procedure

Resolution	55.380 - 1.850
R-factor	0.1899
Rwork	0.188
R-free	0.21750
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6xp3
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHENIX (1.19.2)
Refinement software	PHENIX (1.19.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	91.180	91.180	1.870
High resolution limit [Å]	1.840	10.070	1.840
Rmerge	0.128	0.036	1.918
Rmeas	0.139	0.039	2.098
Rpim	0.052	0.015	0.826
Total number of observations		5811	31394
Number of reflections	275613	894	5414
<I/σ(I)>	11.6	45.9	0.7
Completeness [%]	98.5	99.2	76.7
Redundancy	6.9	6.5	5.8
CC(1/2)	0.998	0.999	0.435

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Reservoir contained 360 mM Li2SO4, 20% (w/v) PEG 3350, and 0.1 M HEPES at pH 7.5. Enzyme solution contained 2 mM NADH and 5 mM N-formyl-L-proline. Crystal was soaked in cryobuffer containing 20% PEG 200