6OCI

Crystal Structure of Equine Serum Albumin in Complex with Ibuprofen

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X12
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X12
Temperature [K]	100
Detector technology	CCD
Collection date	2011-08-25
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0393
Spacegroup name	P 61
Unit cell lengths	93.580, 93.580, 141.850
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 2.540
R-factor	0.17345
Rwork	0.170
R-free	0.24569
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4zbq
RMSD bond length	0.020
RMSD bond angle	2.171
Data reduction software	XDS (VERSION Jan 26, 2018)
Data scaling software	XSCALE (VERSION Jan 26, 2018)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.640
High resolution limit [Å]	2.540	2.540
Rmerge	0.117	1.181
Number of reflections	23211	2521
<I/σ(I)>	14.4	2.1
Completeness [%]	100.0	100
Redundancy	6	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6	293	75% Tacsimate at pH 6.0