22CD

Crystal structure of HSA in complex with ThiQu

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-27
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.97918
Spacegroup name	P 1
Unit cell lengths	58.553, 59.074, 96.129
Unit cell angles	74.33, 87.29, 75.52

Refinement procedure

Resolution	31.531 - 3.250
R-factor	0.2199
Rwork	0.216
R-free	0.28810
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.701
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.16_3549: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	92.530	3.510
High resolution limit [Å]	3.250	3.250
Rmerge	0.173	0.663
Rmeas	0.204	0.775
Rpim	0.107	0.400
Number of reflections	18750	3848
<I/σ(I)>	4.4	2
Completeness [%]	99.2	98.8
Redundancy	3.6	3.7
CC(1/2)	0.975	0.818

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		291.15	0.05 M KH2PO4, pH 7.0, 25% PEG3350