5NYX

human Fab fragment 5H2 against NHBA from Neisseria meningitidis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-11-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97721
Spacegroup name	P 1 21 1
Unit cell lengths	82.025, 105.749, 86.259
Unit cell angles	90.00, 112.00, 90.00

Refinement procedure

Resolution	47.017 - 1.880
R-factor	0.1884
Rwork	0.186
R-free	0.22640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3TNM and 3HI6
RMSD bond length	0.007
RMSD bond angle	0.934
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MoRDa (1.2.02)
Refinement software	PHENIX ((dev_2356: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.020	1.950
High resolution limit [Å]	1.880	1.880
Rmerge	0.082	0.831
Rmeas	0.100	1.008
Rpim	0.056	0.563
Number of reflections	109382	10764
<I/σ(I)>	6.6	1.3
Completeness [%]	98.8	99.2
Redundancy	3	3
CC(1/2)	0.994	0.474

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.2 M (NH4)2SO4, 0.1 M Na-Cacodilate pH 6.5, 30 %w/v PEG 8K