4YXT

PksG, a HMG-CoA Synthase from Bacillus subtilus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	CCD
Collection date	2013-02-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	81.160, 86.450, 107.180
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	64.700 - 2.100
R-factor	0.2005
Rwork	0.198
R-free	0.25440
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.780
Data reduction software	MOSFLM
Data scaling software	Aimless (0.1.27)
Phasing software	PHASER
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	64.700	64.700	1.940
High resolution limit [Å]	1.900	9.110	1.900
Rmerge	0.232	0.058	2.574
Rpim	0.074	0.020	0.866
Total number of observations	646983	6522	37121
Number of reflections	60147
<I/σ(I)>	7.4	15.7	1.8
Completeness [%]	100.0	99.9	100
Redundancy	10.8	10.2	9.7
CC(1/2)	0.993	0.978	0.803

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	Morpheus screen A6 (molecular dimensions)