5DQF

Horse Serum Albumin (ESA) in complex with Cetirizine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2011-03-20
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.979
Spacegroup name	P 61
Unit cell lengths	94.234, 94.234, 141.893
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	80.000 - 2.150
R-factor	0.1912
Rwork	0.189
R-free	0.24070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3v08
RMSD bond length	0.011
RMSD bond angle	1.401
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0107)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	80.000	80.000	2.190
High resolution limit [Å]	2.150	5.840	2.150
Rmerge	0.070	0.030	0.947
Rmeas	0.073	0.033
Rpim	0.027	0.012	0.363
Total number of observations	297500
Number of reflections	38645
<I/σ(I)>	9.7
Completeness [%]	99.8	97.8	100
Redundancy	7.7	7.5	7.7
CC(1/2)		0.999	0.785

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	289	1 ul of 30 mg/mL protein in 10 mM Tris pH 7.5, 150 mM NaCl was mixed with 1ul of the well condition: 100 mM Tris pH 7.5, 1800 mM (NH4)2SO4, 87.5 mM NaBr, 2.5% w/v PEG 8K