6XUD

Apo Ab 1116NS19.9

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.972
Spacegroup name	P 43 21 2
Unit cell lengths	64.917, 64.917, 242.602
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.903 - 1.510
R-factor	0.1475
Rwork	0.147
R-free	0.17320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	holo Ab 1116NS19.9
Data reduction software	Aimless
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.903	45.900	1.560
High resolution limit [Å]	1.510	5.850	1.510
Rmerge	0.126	0.089	0.976
Rmeas	0.134	0.095	1.031
Rpim	0.044	0.033	0.329
Total number of observations		12323	74682
Number of reflections	155178	1662	7921
<I/σ(I)>	9.4	19.1	2.3
Completeness [%]	99.9	99.3	100
Redundancy	9.1	7.4	9.4
CC(1/2)	0.996	0.992	0.792

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	n-Octyl-b-D-glucoside, Na citrate tri di pH 5.5, PEG 3,350, ethylen glycol 7.5%