6MY4

Crystal structure of the dimeric bH1-Fab variant [HC-Y33W,HC-D98M,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	81.869, 65.860, 93.130
Unit cell angles	90.00, 99.93, 90.00

Refinement procedure

Resolution	50.000 - 1.690
R-factor	0.1909
Rwork	0.189
R-free	0.22990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6mxs
RMSD bond length	0.020
RMSD bond angle	1.925
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	46.800	1.720
High resolution limit [Å]	1.690	9.260	1.690
Rmerge	0.067	0.042	0.742
Rmeas	0.078	0.049	0.863
Rpim	0.040	0.026	0.440
Number of reflections	108642	700	5344
<I/σ(I)>	10.7
Completeness [%]	99.4	97.4	98.8
Redundancy	3.8	3.6	3.8
CC(1/2)	0.998	0.997	0.714

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	8	295	0.05 M imidazole, pH 8.0, 18% PEG6000