6MXS

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

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	2017-01-07
Detector	RAYONIX MX-300
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	65.679, 95.960, 110.110
Unit cell angles	90.00, 103.68, 90.00

Refinement procedure

Resolution	50.000 - 1.950
R-factor	0.1932
Rwork	0.191
R-free	0.22880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bdy
RMSD bond length	0.020
RMSD bond angle	1.880
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	49.860	1.980
High resolution limit [Å]	1.950	10.680	1.950
Rmerge	0.223	0.149	0.893
Rmeas	0.261	0.174	1.042
Rpim	0.134	0.089	0.533
Number of reflections	95751	608	4715
<I/σ(I)>	26.6
Completeness [%]	99.1	98.3	98.4
Redundancy	3.7	3.6	3.8
CC(1/2)	0.947	0.926	0.537

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	5.6	295	0.1 M tri-sodium citrate, pH 5.6, 12% PEG4000, 10% isopropanol