5UAV

Structure of human PYCR-1 complexed with NADPH and L-tetrahydrofuroic 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	2015-10-18
Detector	RDI CMOS_8M
Wavelength(s)	1.00
Spacegroup name	P 21 21 2
Unit cell lengths	161.477, 87.657, 115.559
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.386 - 1.850
R-factor	0.1735
Rwork	0.172
R-free	0.19960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2izz
RMSD bond length	0.007
RMSD bond angle	0.907
Data reduction software	XDS
Data scaling software	Aimless (0.5.15)
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	64.100	64.100	1.880
High resolution limit [Å]	1.850	10.130	1.850
Rmerge	0.080	0.021	0.858
Rmeas	0.087
Rpim	0.033
Total number of observations	978352
Number of reflections	139847
<I/σ(I)>	19.3
Completeness [%]	99.7	99.2	95
Redundancy	7	6.5	5.9
CC(1/2)	0.999	0.999	0.699

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	295	300 mM Na2SO4, 16-18% (w/v) polyethylene glycol (PEG) 3350, and 0.1 M HEPES at pH 7.5. The crystal was soaked in the cryobuffer containing 100 mM NADPH followed by 50 mM L-tetrahydrofuroic acid