4JAE

STRUCTURAL DETERMINATION OF THE A50T:S279G:S280K:V281K:K282E:H283N VARIANT OF CITRATE SYNTHASE FROM E. COLI complexed WITH S-CARBOXYMETHYL-COA

Replaces:  3L97

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2008-02-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97
Spacegroup name	H 3
Unit cell lengths	164.490, 164.490, 157.620
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 2.700
R-factor	0.177
Rwork	0.177
R-free	0.21600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1K3P
RMSD bond length	0.008
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall
Low resolution limit [Å]	30.000
High resolution limit [Å]	2.700
Rmerge	0.086
Number of reflections	42859
<I/σ(I)>	7
Completeness [%]	98.1
Redundancy	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	2% (V/V) PEG400, 2.0-2.3 M AMMONIUM SULFATE, 0.1 M NA HEPES, PH 7.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K