3V5V

UNLIGANDED E.CLOACAE C115D MURA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	93
Detector technology	CCD
Collection date	2010-04-19
Detector	RIGAKU SATURN 944+
Spacegroup name	P 21 21 21
Unit cell lengths	81.140, 101.690, 213.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.890 - 2.700
R-factor	0.191
Rwork	0.191
R-free	0.26400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ejd
RMSD bond length	0.009
RMSD bond angle	1.900
Data reduction software	XDS
Data scaling software	XDS
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.800
High resolution limit [Å]	2.700	2.700
Rmerge	0.121	0.361
Number of reflections	48907
<I/σ(I)>	18.5	4.4
Completeness [%]	99.2	97
Redundancy	4.8	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5	291	20 MG/ML MURA C115D, 25 MM HEPES PH 7.5, 50 MM BIS-TRIS PH 5.5, 100 MM AMMONIUM ACETATE, 12.5 % PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 291K