8XS1

Crystal structure of Fab fragment of anti-osteocalcin antibody KTM219 complexed with C-terminal peptide antigen

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	95
Detector technology	CCD
Collection date	2015-12-19
Detector	ADSC QUANTUM 270
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	43.880, 67.489, 138.655
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.300
R-factor	0.20143
Rwork	0.199
R-free	0.24781
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5x5x
RMSD bond length	0.011
RMSD bond angle	1.654
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.380
High resolution limit [Å]	2.300	4.950	2.300
Rmerge	0.151	0.073	0.769
Rmeas	0.165	0.081	0.835
Rpim	0.066	0.033	0.320
Number of reflections	18912	2064	1834
<I/σ(I)>	5.3	21.7	2.6
Completeness [%]	99.1	99.4	99.6
Redundancy	6.1	5.8	6.5
CC(1/2)		0.994	0.836

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	3.4	297	0.07 M Citric acid, 0.03 M BIS-TRIS propane, 16% Polyethylene glycol 3,350, by using random Microseed Matrix Screening (rMMS) method