3E8U

Crystal structure and thermodynamic analysis of diagnostic Fab 106.3 complexed with BNP 5-13 (C10A) reveal basis of selective molecular recognition

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-BM
Synchrotron site	APS
Beamline	17-BM
Temperature [K]	100
Detector technology	CCD
Detector	MAR CCD 165 mm
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	77.900, 88.878, 138.509
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.730 - 2.100
R-factor	0.188
Rwork	0.185
R-free	0.24300
RMSD bond length	0.010
RMSD bond angle	1.236
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.180
High resolution limit [Å]	2.100	4.520	2.100
Rmerge	0.089	0.041	0.356
Number of reflections	25672
Completeness [%]	90.3	99.7	53.7
Redundancy	5.3	7.1	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP			VAPOR DIFFUSION, HANGING DROP