9BAR

Crystal structure of the alpha parvalbumin from thornback ray

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2021-12-09
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	32.199, 37.725, 38.809
Unit cell angles	90.00, 95.37, 90.00

Refinement procedure

Resolution	32.078 - 1.750
Rwork	0.182
R-free	0.22280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5zh6
RMSD bond length	0.004
RMSD bond angle	1.264
Data reduction software	HKL-2000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.091	0.392
Rmeas	0.108	0.478
Rpim	0.058	0.259
Number of reflections	9078	462
<I/σ(I)>	18.7	2.2
Completeness [%]	95.0
Redundancy	3.4
CC(1/2)	0.999	0.850

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	2.5 M ammonium sulfate, 0.1 M sodium acetate trihydrate, pH 4.6