6P5O

The structure of rat cytosolic PEPCK in complex with 3-(carboxymethylthiol)-picolinic acid

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	2014-12-17
Detector	RAYONIX MX-300
Wavelength(s)	0.97952
Spacegroup name	P 1 21 1
Unit cell lengths	44.409, 118.707, 60.863
Unit cell angles	90.00, 109.61, 90.00

Refinement procedure

Resolution	59.350 - 1.490
R-factor	0.1604
Rwork	0.159
R-free	0.17940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qew
RMSD bond length	0.007
RMSD bond angle	1.443
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	60.000	60.000	1.550
High resolution limit [Å]	1.490	3.230	1.490
Rmerge	0.079	0.051	0.510
Number of reflections	94702	9557	9390
<I/σ(I)>	10.3
Completeness [%]	99.9	99.6	99.4
Redundancy	4.8	4.9	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	298	25% PEG 3350, 0.1M HEPES PH 7.4, 8MM MNCL2, 1mM CMP