6MXR

Crystal structure of the dimeric bH1-Fab variant [HC-Y33W,HC-D98M,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	65.090, 95.470, 109.730
Unit cell angles	90.00, 103.01, 90.00

Refinement procedure

Resolution	50.000 - 2.040
R-factor	0.1686
Rwork	0.167
R-free	0.20020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bdy
RMSD bond length	0.019
RMSD bond angle	1.889
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	47.730	2.080
High resolution limit [Å]	2.040	10.600	2.040
Rmerge	0.087	0.044	0.571
Rmeas	0.104	0.052	0.678
Rpim	0.055	0.027	0.363
Number of reflections	83010	601	4489
<I/σ(I)>	8.3
Completeness [%]	99.8	97.2	99.5
Redundancy	3.4	3.3	3.4
CC(1/2)	0.995	0.997	0.750

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	5.6	295	0.1 M tris-sodium citrate, pH 5.6, 11% PEG4000, 8% isopropanol