1XK9

Pseudomanas exotoxin A in complex with the PJ34 inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I911-2
Synchrotron site	MAX II
Beamline	I911-2
Temperature [K]	100
Detector technology	CCD
Collection date	2003-11-20
Detector	MARRESEARCH
Wavelength(s)	1.046
Spacegroup name	P 21 21 21
Unit cell lengths	56.040, 78.680, 91.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.000 - 2.100
R-factor	0.213
Rwork	0.213
R-free	0.23500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1aer
RMSD bond length	0.008
RMSD bond angle	1.500
Data reduction software	XDS
Data scaling software	XDS
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.000	2.300
High resolution limit [Å]	2.100	2.100
Rmerge	0.108	0.236
Number of reflections	24276
<I/σ(I)>	13.35	7.7
Completeness [%]	99.8	100
Redundancy	6.8	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	sodium citrate, DTT, NaAzid, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K