6C5I

Unliganded S25-5 Fab

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-03-19
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	64.635, 72.877, 109.015
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 1.890
R-factor	0.1952
Rwork	0.193
R-free	0.23080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6c5h
RMSD bond length	0.009
RMSD bond angle	1.390
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	25.000	1.960
High resolution limit [Å]	1.890	4.070	1.890
Rmerge	0.077	0.035
Rmeas	0.082	0.038
Rpim	0.031	0.014	0.456
Number of reflections	42184	4445	4165
<I/σ(I)>	12.9
Completeness [%]	99.8	99.7	99.6
Redundancy	8.1	7.7	8
CC(1/2)		0.999	0.805

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	289.15	0.01 M NiCl2, 0.1 M Tris-HCl, 20% [w/v] PEG 2000 MME