4ARQ

Structure of the pesticin S89C, S285C double mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Detector	DECTRIS PILATUS 6M
Spacegroup name	P 1 21 1
Unit cell lengths	35.964, 86.118, 122.022
Unit cell angles	90.00, 97.48, 90.00

Refinement procedure

Resolution	36.521 - 2.600
R-factor	0.2283
Rwork	0.227
R-free	0.25780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4aqn
RMSD bond length	0.010
RMSD bond angle	1.463
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.000	2.760
High resolution limit [Å]	2.600	2.600
Rmerge	0.040	0.210
Number of reflections	22615
<I/σ(I)>	12.9	2.2
Completeness [%]	97.7	97.8
Redundancy	2.2	97.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7		25% PEG8000, 0.2M MGCL2, 0.1M HEPES PH 7.5