6S3D

Structure of D25 Fab in complex with scaffold S0_2.126

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-08-27
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9677
Spacegroup name	P 21 21 21
Unit cell lengths	126.272, 126.977, 156.091
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.086 - 3.000
R-factor	0.2702
Rwork	0.269
R-free	0.29170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jha
RMSD bond length	0.004
RMSD bond angle	0.793
Data reduction software	XDS (BUILT=20190315)
Data scaling software	XSCALE (BUILT=20190315)
Phasing software	PHASER (2.8.1)
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.086	49.086	3.080
High resolution limit [Å]	3.000	13.410	3.000
Rmerge	0.156
Rmeas	0.168
Number of reflections	96992	1048	7183
<I/σ(I)>	8.69	28.98	1.38
Completeness [%]	99.7	96.7	99.3
Redundancy	7.238
CC(1/2)	0.998		0.810

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291.15	10% (w/v) PEG 8000, 100 mM HEPES pH 7.5, 200 mM Calcium acetate