4Q3E

PylD cocrystallized with L-Ornithine-Nd-D-lysine and NAD+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-09-07
Detector	PSI PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	79.080, 210.460, 77.640
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.000 - 2.200
R-factor	0.18001
Rwork	0.178
R-free	0.21488
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4q39
RMSD bond length	0.006
RMSD bond angle	1.221
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.300
High resolution limit [Å]	2.200	2.200
Rmerge	0.048	0.442
Number of reflections	33310
<I/σ(I)>	25.8	4.7
Completeness [%]	99.9	100
Redundancy	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.1 M TRIS; 27% PEG3350; 0.2 M NaCl, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K