6U4R

Crystal structure of Equine Serum Albumin complex with ketoprofen

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2016-04-15
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9787
Spacegroup name	P 61
Unit cell lengths	95.453, 95.453, 141.689
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.770 - 2.450
R-factor	0.184
Rwork	0.182
R-free	0.23250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5v0v
RMSD bond length	0.002
RMSD bond angle	1.165
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	2.490
High resolution limit [Å]	2.450	6.650	2.450
Rmerge	0.118	0.032	1.334
Rmeas	0.126	0.034	1.444
Rpim	0.045	0.012	0.548
Number of reflections	26761	1365	1340
<I/σ(I)>	6.9		1.42
Completeness [%]	99.9	98.6	100
Redundancy	7.7	7.5	6.8
CC(1/2)	0.995	0.999	0.650

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	298	1 ul of 35 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, 2.0 M (NH4)2SO4 final pH 7.4) and equilibrated against well solution in 15 Well Crystallization Plate (Qiagen). Crystals were soaked with 3mM ketoprofen.