6QBE

Crystal structure of non-toxic HaNLP3 protein

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	2014-07-31
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	44.673, 48.879, 112.333
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.511 - 2.000
R-factor	0.1846
Rwork	0.182
R-free	0.21120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gnz
RMSD bond length	0.008
RMSD bond angle	1.116
Data reduction software	XDS (VERSION March 1, 2015)
Data scaling software	XSCALE (VERSION March 1, 2015)
Phasing software	PHASER (2.7.16)
Refinement software	PHENIX (1.11.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.511	41.511	2.120
High resolution limit [Å]	2.000	5.940	2.000
Rmerge	0.172	0.123	0.303
Rmeas	0.189	0.135	0.330
Number of reflections	16264	738	2734
<I/σ(I)>	8.51	13.3	5.39
Completeness [%]	94.0	99.7	99.3
Redundancy	6.157	6.156	6.436
CC(1/2)	0.979	0.979	0.942

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M di-ammonium hydrogen phosphate, 20 % (w/v) PEG 3350