4KA7

Structure of Organellar OligoPeptidase (E572Q) in complex with an endogenous substrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I911-3
Synchrotron site	MAX II
Beamline	I911-3
Temperature [K]	100
Detector technology	CCD
Collection date	2012-02-25
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.281
Spacegroup name	P 21 21 21
Unit cell lengths	71.466, 100.771, 132.484
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.650 - 1.800
R-factor	0.1799
Rwork	0.179
R-free	0.19890
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.103
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	80.206	29.630	1.890
High resolution limit [Å]	1.797	5.680	1.800
Rmerge		0.024	0.444
Rmeas		0.031	0.518
Rpim		0.011	0.193
Total number of observations		21131	89498
Number of reflections	89490
<I/σ(I)>	20.8	48.4	3.9
Completeness [%]	99.7	99	98.4
Redundancy	7.3	6.9	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	20% PEG 5000 MME, 0.1M Bis-Tris-Propane, 0.2M Na-malonate, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K