8BBX

Structure of prolyl endoprotease from Aspergillus niger CBS 109712 in space group C222(1)

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	2008-11-20
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.8726
Spacegroup name	C 2 2 21
Unit cell lengths	102.170, 156.206, 193.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.390 - 2.700
R-factor	0.2061
Rwork	0.203
R-free	0.25500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8b57
RMSD bond length	0.010
RMSD bond angle	1.163
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.390	2.790
High resolution limit [Å]	2.690	2.690
Number of reflections	42923	4270
<I/σ(I)>	4.9	1.4
Completeness [%]	99.4	95.3
Redundancy	4	3.6
CC(1/2)	0.983	0.745

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	28-32% (w/v) PEG 3000, 0.1 M sodium citrate buffer pH 5.25