5NO9

NLPPya in complex with mannosamine

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	115.026, 122.284, 121.138
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.586 - 1.750
R-factor	0.1752
Rwork	0.174
R-free	0.20310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3GNU truncated
RMSD bond length	0.006
RMSD bond angle	0.808
Data reduction software	XDS (VERSION March 1, 2015)
Data scaling software	XSCALE (VERSION March 1, 2015)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (1.11.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.586	36.586	1.850
High resolution limit [Å]	1.750	5.210	1.750
Rmerge	0.108	0.054	0.805
Rmeas	0.117	0.059	0.871
Number of reflections	85931	3444	13558
<I/σ(I)>	11.63	29.54	2.19
Completeness [%]	99.5	99.6	98.3
Redundancy	6.68	6.606	6.711
CC(1/2)	0.997	0.997	0.809

Crystallization Conditions

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