6XOZ

Structure of human PYCR1 complexed with L-tetrahydro-2-furoic acid

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	2015-10-24
Detector	RDI CMOS_8M
Wavelength(s)	1.000
Spacegroup name	C 1 2 1
Unit cell lengths	184.028, 120.170, 87.868
Unit cell angles	90.00, 108.92, 90.00

Refinement procedure

Resolution	60.085 - 2.350
R-factor	0.1792
Rwork	0.177
R-free	0.22370
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5uax
Data reduction software	XDS
Data scaling software	Aimless (0.5.15)
Phasing software	PHENIX
Refinement software	PHENIX (1.14)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	60.085	60.080	2.400
High resolution limit [Å]	2.350	11.510	2.350
Rmerge	0.082	0.022	0.579
Rmeas	0.096	0.025	0.694
Rpim	0.051	0.013	0.379
Total number of observations		2435	10922
Number of reflections	72417	668	3494
<I/σ(I)>	13.2	43.5	2
Completeness [%]	96.3	97.4	75.2
Redundancy	3.5	3.6	3.1
CC(1/2)	0.997	0.999	0.716

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	Crystallization reservoir contained 3 M NaCl and 0.1 M HEPES at pH 7.5-8.0. Crystal was soaked in cryobuffer containing 50 mM L-tetrahydro-2-furoic acid and 30% glycerol.