4OS3

Three-dimensional structure of the C65A-W112F double mutant of Human lipocalin-type Prostaglandin D Synthase apo-form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2013-04-30
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.87
Spacegroup name	P 1
Unit cell lengths	42.250, 46.250, 47.780
Unit cell angles	68.89, 77.15, 65.17

Refinement procedure

Resolution	20.011 - 1.400
R-factor	0.2219
Rwork	0.221
R-free	0.24560
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.190
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	26.080	1.480
High resolution limit [Å]	1.400	1.400
Rmerge	0.031
Number of reflections	57481
<I/σ(I)>	13.2
Completeness [%]	95.7	94.4
Redundancy	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	293	0.2M Na/K Tartrate, 0.1M Na acetate, 2.0M Ammonium sulphate, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K