6BJZ

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 5.5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2016-10-16
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.00003
Spacegroup name	C 1 2 1
Unit cell lengths	90.813, 59.911, 73.459
Unit cell angles	90.00, 96.48, 90.00

Refinement procedure

Resolution	72.990 - 1.450
R-factor	0.124
Rwork	0.122
R-free	0.16990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1i9r
RMSD bond length	0.014
RMSD bond angle	1.723
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.5.6)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	72.990	50.000	1.480
High resolution limit [Å]	1.450	3.940	1.450
Rmerge	0.080	0.037	0.732
Rmeas	0.086	0.040	0.802
Rpim	0.031	0.015	0.322
Number of reflections	69300	3567	3453
<I/σ(I)>	8.3
Completeness [%]	100.0	100	100
Redundancy	7.3	7.5	6.1
CC(1/2)		0.999	0.787

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	3.3	298	27% PEG 3350, 0.1 M Citric Acid/Sodium Citrate pH 3.3