7SEN

Crystal structure of Fab containing a fluorescent noncanonical amino acid with blocked excited state proton transfer

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	2017-04-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.98
Spacegroup name	C 1 2 1
Unit cell lengths	90.174, 59.811, 73.043
Unit cell angles	90.00, 96.09, 90.00

Refinement procedure

Resolution	72.630 - 2.090
R-factor	0.189
Rwork	0.185
R-free	0.25330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6bjz
RMSD bond length	0.014
RMSD bond angle	1.803
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]	72.630	50.000	2.140
High resolution limit [Å]	2.090	5.700	2.100
Rmerge	0.133	0.057	0.411
Rmeas	0.156	0.067	0.492
Rpim	0.081	0.034	0.266
Number of reflections	21470	1199	751
<I/σ(I)>	4.2
Completeness [%]	94.1	100	66.1
Redundancy	3.5	3.7	2.7
CC(1/2)		0.995	0.782

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		283	27-33% PEG 3350, 0.1 M Citric acid/Sodium citrate pH 3.0-4.0