5V95

Structure of the H477R variant of rat cytosolic PEPCK in complex with manganese.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2013-07-31
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	46.152, 118.199, 61.470
Unit cell angles	90.00, 111.35, 90.00

Refinement procedure

Resolution	59.100 - 2.300
R-factor	0.2178
Rwork	0.215
R-free	0.26140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qew
RMSD bond length	0.006
RMSD bond angle	1.120
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	100.000	2.380
High resolution limit [Å]	2.300	4.960	2.300
Rmerge	0.126	0.048	0.889
Rmeas	0.136	0.051	0.961
Rpim	0.050	0.019	0.361
Total number of observations	196632
Number of reflections	27441
<I/σ(I)>	10.2
Completeness [%]	99.9	99.6	99.9
Redundancy	7.2	7.5	6.9
CC(1/2)		0.999	0.863

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	298	24 - 34% PEG 3350 and 100mM HEPES, at pH 7.4