4I36

Crystal Structure of the Bacillus stearothermophilus Phosphofructokinase Mutant D12A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2009-05-15
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	96.053, 112.664, 129.727
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.889 - 2.300
R-factor	0.253
Rwork	0.201
R-free	0.25390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3u39
RMSD bond length	0.004
RMSD bond angle	0.558
Data reduction software	d*TREK (9.9L)
Data scaling software	d*TREK
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.890	38.890	2.380
High resolution limit [Å]	2.300	4.950	2.300
Rmerge	0.073	0.031	0.444
Total number of observations		43765	41872
Number of reflections	63136
<I/σ(I)>	12.2	29.2	3.1
Completeness [%]	100.0	99.7	100
Redundancy	6.74	6.55	6.73

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	289	0.2 M magnesium chloride hexahydrate, 0.1 M tris hydrochloride pH8.5, and 30% w/v polyethylene glycol 4,000, VAPOR DIFFUSION, HANGING DROP, temperature 289K