5UAT

Structure of human PYCR-1 complexed with NADPH

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	162.063, 87.762, 115.897
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	64.235 - 1.920
R-factor	0.176
Rwork	0.174
R-free	0.21080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2izz
RMSD bond length	0.011
RMSD bond angle	1.099
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]	64.240	64.240	1.950
High resolution limit [Å]	1.920	10.520	1.920
Rmerge	0.094	0.028	0.965
Rmeas	0.101
Rpim	0.038
Total number of observations	879308
Number of reflections	126545
<I/σ(I)>	14.9
Completeness [%]	100.0	99.5	99.9
Redundancy	6.9	6.4	5.7
CC(1/2)	0.999	0.999	0.720

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