7EUV

X-ray structure of high-strength hydrogel-grown FABP3 crystal soaked in 50% DMSO solution containing Flurbiprofen

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL38B1
Synchrotron site	SPring-8
Beamline	BL38B1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-10-08
Detector	RAYONIX MX225HE
Wavelength(s)	0.800
Spacegroup name	P 21 21 21
Unit cell lengths	54.230, 69.572, 34.017
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	17.630 - 1.280
R-factor	0.14575
Rwork	0.144
R-free	0.18912
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wvm
RMSD bond length	0.017
RMSD bond angle	2.113
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.300
High resolution limit [Å]	1.280	1.280
Rmerge	0.051	0.460
Number of reflections	33454	1610
<I/σ(I)>	11.8	2.1
Completeness [%]	98.4
Redundancy	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	0.1M Tris-HCl (pH8.5), 50% PEG 400