4XB6

Structure of the E. coli C-P lyase core complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-02-06
Detector	PSI PILATUS 6M
Wavelength(s)	1.00004
Spacegroup name	P 21 21 21
Unit cell lengths	95.510, 133.710, 176.740
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.360 - 1.700
R-factor	0.1499
Rwork	0.148
R-free	0.17600
Structure solution method	SAD
Starting model (for MR)	2fsu
RMSD bond length	0.008
RMSD bond angle	1.173
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (dev_1593)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.910	1.740
High resolution limit [Å]	1.700	1.700
Number of reflections	247086
<I/σ(I)>	17.3	1.7
Completeness [%]	99.7	99
Redundancy	5.6	5.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	7.5	277	20% (w/v) PEG 10000, 0.1 M Hepes, pH 7.5, 1 mM trisodium citrate dihydrate, 3% (w/v) 1,8-diaminooctane, and 5 mM 2-mercaptoethanol.