5NNW

NLPPya in complex with glucosamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-11-16
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	114.996, 122.285, 121.099
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.621 - 1.540
R-factor	0.1737
Rwork	0.173
R-free	0.19410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3GNU truncated
RMSD bond length	0.006
RMSD bond angle	0.830
Data reduction software	XDS
Data scaling software	XSCALE (VERSION March 1, 2015)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.621	36.621	1.630
High resolution limit [Å]	1.540	4.600	1.540
Rmerge	0.059	0.033	0.545
Rmeas	0.065	0.036	0.618
Total number of observations	765186
Number of reflections	123312	4959	18027
<I/σ(I)>	17.75	47.1	2.26
Completeness [%]	98.2	99.7	89.3
Redundancy	6.205	6.482	4.357
CC(1/2)	0.999	0.999	0.794

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	293	PEG 4000 MgCl2 Tris Glycerol Methanol