3PNR

Structure of PbICP-C in complex with falcipain-2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-04-01
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9184
Spacegroup name	P 43
Unit cell lengths	71.150, 71.150, 120.090
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.887 - 2.600
R-factor	0.1833
Rwork	0.181
R-free	0.22920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ghu
RMSD bond length	0.010
RMSD bond angle	0.949
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.887	2.740
High resolution limit [Å]	2.600	2.600
Rmerge	0.100	0.510
Number of reflections	17570
<I/σ(I)>	8.1	2.5
Completeness [%]	95.2	96.6
Redundancy	4.2	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	291	200 mM sodium acetate, 27.5 mM CdCl2, 100 mM MES, pH 5.0, VAPOR DIFFUSION, SITTING DROP, temperature 291K