5ZGM

Crystal Structure of Parvalbumin SPVI, the Major Allergens in Mustelus griseus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	190
Detector technology	PIXEL
Collection date	2016-04-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9786
Spacegroup name	P 1
Unit cell lengths	26.207, 43.289, 52.570
Unit cell angles	65.97, 88.93, 88.61

Refinement procedure

Resolution	39.530 - 1.399
R-factor	0.1631
Rwork	0.162
R-free	0.18560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5pal
RMSD bond length	0.005
RMSD bond angle	0.713
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.420
High resolution limit [Å]	1.399	1.400
Rmeas	0.117	0.848
Rpim	0.060	0.447
Number of reflections	37631	1884
<I/σ(I)>	25.15	3.34
Completeness [%]	90.9	90.9
Redundancy	3.6	3.2
CC(1/2)		0.712

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	2.5 M Ammonium Citrate, 0.1 M HEPES pH 7.0