3GRO

Human palmitoyl-protein thioesterase 1

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	CCD
Collection date	2009-03-18
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97940
Spacegroup name	P 21 21 21
Unit cell lengths	53.710, 90.642, 129.165
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.530
R-factor	0.202
Rwork	0.200
R-free	0.23800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ei9
RMSD bond length	0.012
RMSD bond angle	1.081
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0088)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.620
High resolution limit [Å]	2.530	5.450	2.530
Rmerge	0.170	0.084	0.993
Number of reflections	21818
<I/σ(I)>	6.1
Completeness [%]	100.0	99.9	100
Redundancy	8.8	8.4	8.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.4	291	24% PEG 3350, 0.2M Ammonium sulfate, 0.1M Sodium cacodylate. Cryoprotectant: 9 parts reservoir + 1 part 80% glycerol, pH 5.4, VAPOR DIFFUSION, temperature 291K