6W5A

Crystal Structure of the Fab fragment of humanized 5c8 antibody containing the fluorescent non-canonical amino acid L-(7-hydroxycoumarin-4-yl)ethylglycine at pH 9.7

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-11-29
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.91976
Spacegroup name	C 1 2 1
Unit cell lengths	91.861, 60.182, 73.258
Unit cell angles	90.00, 98.94, 90.00

Refinement procedure

Resolution	72.370 - 1.750
R-factor	0.1949
Rwork	0.193
R-free	0.24070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6bjz
RMSD bond length	0.014
RMSD bond angle	1.723
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.6.1)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	72.370	50.000	1.780
High resolution limit [Å]	1.750	4.750	1.750
Rmerge	0.153	0.125	0.694
Rmeas	0.175	0.142	0.804
Rpim	0.082	0.067	0.400
Number of reflections	39519	2054	1985
<I/σ(I)>	5.3
Completeness [%]	99.0	99	99.5
Redundancy	4.2	4.4	3.7
CC(1/2)		0.961	0.662

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		273	30% PEG 3350, 0.1 M Citric Acid/Sodium Citrate pH 3.8