8AXH

Crystal structure of a MUC1-like glycopeptide containing the unnatural L-4-hydroxynorvaline in complex with scFv-SM3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-10
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	35.501, 68.490, 90.923
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.210 - 1.850
R-factor	0.16832
Rwork	0.167
R-free	0.20597
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1sm3
RMSD bond length	0.009
RMSD bond angle	1.546
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.950
High resolution limit [Å]	1.850	1.850
Rpim	0.040	0.340
Number of reflections	17900	2199
<I/σ(I)>	15.8
Completeness [%]	91.0	77.9
Redundancy	8.5	8.3
CC(1/2)	0.999	0.768

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	PEG 3350 disodium hydrogen phosphate