6QBD

Crystal structure of NLPPya P41A, D44N, N48E mutant

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	2015-09-14
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.0
Spacegroup name	P 41 21 2
Unit cell lengths	87.391, 87.391, 115.967
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.284 - 1.950
R-factor	0.1718
Rwork	0.170
R-free	0.20680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gnz
RMSD bond length	0.007
RMSD bond angle	0.759
Data reduction software	XDS (VERSION Jan 26, 2018)
Data scaling software	XSCALE (VERSION Jan 26, 2018)
Phasing software	PHASER (2.7.16)
Refinement software	PHENIX (1.11.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.284	42.284	2.060
High resolution limit [Å]	1.940	5.800	1.940
Rmerge	0.225	0.144	0.715
Rmeas	0.234	0.151	0.746
Number of reflections	33415	1408	5300
<I/σ(I)>	9.38	18.21	3.52
Completeness [%]	100.0	99.6	100
Redundancy	13.024	12.746	12.198
CC(1/2)	0.991	0.993	0.925

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.3 M MgCl2, 0.1 M Tris/HCl pH 9, 10 % (v/v) glycerol, 5 % (v/v) methanol, 22 % (w/v) PEG 4000