9BB8

Crystal structure of human alpha parvalbumin

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	2023-02-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 43 21 2
Unit cell lengths	83.112, 83.112, 31.192
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.169 - 2.722
Rwork	0.205
R-free	0.25510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1rtp
RMSD bond length	0.005
RMSD bond angle	1.375
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]	37.169	2.770
High resolution limit [Å]	2.720	2.720
Rmerge	0.096	0.471
Rmeas	0.112	0.546
Rpim	0.055	0.264
Number of reflections	3079	157
<I/σ(I)>	11.6	2
Completeness [%]	95.5	99.4
Redundancy	3.5
CC(1/2)	0.991	0.767

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	3.4 M sodium malonate, pH 6.0