4J2V

Crystal Structure of Equine Serum Albumin in complex with 3,5-diiodosalicylic acid

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	2011-08-21
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.932
Spacegroup name	P 61
Unit cell lengths	88.880, 88.880, 134.340
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.390 - 2.120
R-factor	0.1832
Rwork	0.181
R-free	0.23760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4f5u
RMSD bond length	0.020
RMSD bond angle	1.863
Data reduction software	XDS
Data scaling software	XDS
Phasing software	REFMAC ((rigid body refinement))
Refinement software	PHENIX ((phenix.refine: 1.8.1_1168))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.390	2.220
High resolution limit [Å]	2.120	2.120
Rmerge	0.079	0.925
Number of reflections	34024
<I/σ(I)>	16.67	2.48
Completeness [%]	99.9	99.95
Redundancy	5.75	5.74

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	85% Tacsimate, cocrystallization with 3,5-diiodosalicylic acid, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K