4ZBR

Crystal Structure of Equine Serum Albumin in complex with Diclofenac and Naproxen

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	2014-05-31
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.91841
Spacegroup name	P 61
Unit cell lengths	93.710, 93.710, 141.900
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.860 - 2.190
R-factor	0.17702
Rwork	0.176
R-free	0.22462
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ot2
RMSD bond length	0.018
RMSD bond angle	1.896
Data reduction software	XDS (VERSION July 4, 2012)
Data scaling software	XSCALE (VERSION July 4, 2012)
Phasing software	REFMAC (5.8.0103)
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.290
High resolution limit [Å]	2.190	2.190
Rmerge	0.074	0.984
Number of reflections	35710
<I/σ(I)>	18.63	2.7
Completeness [%]	99.0	98.3
Redundancy	4.5	4.47

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	293	1.6 M Ammonium sulfate, 0.1 M acetate buffer pH 4.5, cocrystallization with Diclofenac and Naproxen