6U4X

Crystal structure of Equine Serum Albumin complex with ibuprofen

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-10-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9793
Spacegroup name	P 61
Unit cell lengths	95.232, 95.232, 141.939
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.660 - 2.250
R-factor	0.1934
Rwork	0.191
R-free	0.23760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5v0v
RMSD bond length	0.002
RMSD bond angle	1.148
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.290
High resolution limit [Å]	2.250	6.100	2.250
Rmerge	0.111	0.036	1.117
Rmeas	0.116	0.038	1.202
Rpim	0.035	0.011	0.427
Number of reflections	34270	1761	1661
<I/σ(I)>	9		1.13
Completeness [%]	99.7	99.7	97
Redundancy	10.7	11.1	6.6
CC(1/2)	0.996	0.999	0.675

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	1 ul of 36 mg/ml protein in 10 mM Tris pH 7.5 and 150 mM NaCl buffer was mixed with 1 ul of the well condition (0.2 M Li2SO4, 0.1 M Tris:HCl, 2.4 M (NH4)2SO4 final pH 7.4) and equilibrated against well solution in 15 Well Crystallization Plate (Qiagen). Ibuprofen powder was added to the crystallization drop.