6MY5

Crystal structure of the dimeric bH1-Fab variant [HC-Y33W,HC-D98F,HC-G99M,LC-S30bR]

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	2017-01-13
Detector	RAYONIX MX-300
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	81.599, 65.530, 92.560
Unit cell angles	90.00, 100.73, 90.00

Refinement procedure

Resolution	50.000 - 1.730
R-factor	0.1883
Rwork	0.186
R-free	0.22900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6mxs
RMSD bond length	0.019
RMSD bond angle	1.863
Data reduction software	iMOSFLM
Data scaling software	Aimless (0.5.21)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	46.710	1.760
High resolution limit [Å]	1.730	9.480	1.730
Rmerge	0.093	0.063	0.589
Rmeas	0.107	0.075	0.678
Rpim	0.052	0.039	0.333
Number of reflections	100319	630	4966
<I/σ(I)>	7.7
Completeness [%]	100.0	96.4	100
Redundancy	4.2	3.9	4.1
CC(1/2)	0.995	0.992	0.769

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	8	295	0.04 M imidazole, pH 8.0, 21% PEG6000