6OCJ

Crystal Structure of Equine Serum Albumin in Complex with Suprofen

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2012-05-17
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.918
Spacegroup name	P 61
Unit cell lengths	95.261, 95.261, 144.533
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.249 - 2.500
R-factor	0.2017
Rwork	0.198
R-free	0.25980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4zbq
RMSD bond length	0.014
RMSD bond angle	1.484
Data reduction software	XDS (Version, Jan 26, 2018)
Data scaling software	STARANISO
Refinement software	PHENIX ((1.11.1_2575))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.600	2.670
High resolution limit [Å]	2.500	2.500
Rmerge	0.107	0.855
Number of reflections	20186	1034
<I/σ(I)>	14.1	2.7
Completeness [%]	94.0	78.2
Redundancy	7.6	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	293	0.1 M Acetate Buffer at pH 5.0, 1.8 M ammonium sulfate, Cocrystallization with Suprofen