7WQL

Bovin Beta-lactoglobulin binding with zinc ions

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-17
Detector	DECTRIS EIGER R 4M
Wavelength(s)	0.987
Spacegroup name	C 1 2 1
Unit cell lengths	132.148, 42.464, 70.037
Unit cell angles	90.00, 104.05, 90.00

Refinement procedure

Resolution	33.971 - 2.001
R-factor	0.2113
Rwork	0.207
R-free	0.26140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5io5
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	10.000	2.030
High resolution limit [Å]	2.000	5.420	2.000
Rmerge	0.068	0.037	0.434
Rmeas	0.081	0.044	0.519
Rpim	0.043	0.024	0.281
Total number of observations	84557
Number of reflections	25390	1328	1227
<I/σ(I)>	5
Completeness [%]	98.5	98.1	96.8
Redundancy	3.3	3.3	3.1
CC(1/2)		0.998	0.869

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	20% PEG3350, 200 mM Ammonium formate