9NLO

Escherichia coli Signal Peptidase I Delta 2-76 P84A in complex with lipopeptide inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-06-06
Detector	RAYONIX MX-300
Wavelength(s)	1.1047
Spacegroup name	P 43 21 2
Unit cell lengths	71.800, 71.800, 263.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.596 - 2.320
Rwork	0.209
R-free	0.23380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.400
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.630	2.450
High resolution limit [Å]	2.320	2.320
Rmerge	0.097	0.392
Rmeas	0.105	0.422
Rpim	0.039	0.154
Number of reflections	30863	4381
<I/σ(I)>	13	5.8
Completeness [%]	99.7	99.8
Redundancy	7.2	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	294.15	25%v/v PEG 4000, 0.05M NH4OAC, 0.1M NaOAc pH 4.6, 0.033M L-proline