8EPU

1.6 A crystal structure of the lipocalin dog allergen Can f 1 with the C118S mutation

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-18
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	62.214, 36.512, 57.973
Unit cell angles	90.00, 100.80, 90.00

Refinement procedure

Resolution	31.340 - 1.600
R-factor	0.2117
Rwork	0.211
R-free	0.23000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Alphafold
RMSD bond length	0.009
RMSD bond angle	1.020
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.630
High resolution limit [Å]	1.600	1.600
Number of reflections	16064	684
<I/σ(I)>	25.98
Completeness [%]	94.0
Redundancy	3.1
CC(1/2)	0.986	0.975

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	35 % PEG 4000