6WUW

Crystal structure of Human Serum Albumin complex with JMS-053

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	P 1
Unit cell lengths	38.443, 93.440, 94.908
Unit cell angles	74.63, 89.63, 80.44

Refinement procedure

Resolution	46.010 - 2.200
R-factor	0.195
Rwork	0.192
R-free	0.24690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6HSC
RMSD bond length	0.003
RMSD bond angle	1.143
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.240
High resolution limit [Å]	2.200	5.970	2.200
Rmerge	0.050	0.038	0.678
Rmeas	0.063	0.049	0.862
Rpim	0.038	0.030	0.525
Total number of observations	156912
Number of reflections	59720	3038	2981
<I/σ(I)>	10.4
Completeness [%]	92.9	94.6	91
Redundancy	2.6	2.7	2.5
CC(1/2)		0.991	0.609

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		311	Prior to crystallization, protein was incubated with myristic acid (5 mM final concentration of fatty acid) for several hours at 37 oC. Then, 0.2 ul of 100 mg/ml protein in 25 mM Tris (pH 7.4) and 50 mM NaCl were mixed with 0.2 ul of the well condition (25% PEG 3350, 50 mM K2HPO4 at pH 7.0), the crystallization plate was incubated at 37oC for several days and, after growth of the first HSA crystals, the plate was transferred to RT. JMS-053 powder (~50 ug) was added to the crystallization drop containing crystals, and then incubated for 48 h before harvesting.