4S23

Structure of the GcpE-HMBPP complex from Thermus thermophilius

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-04-10
Detector	PSI PILATUS 6M
Wavelength(s)	0.972
Spacegroup name	P 61
Unit cell lengths	63.250, 63.250, 372.120
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.946 - 1.650
R-factor	0.128
Rwork	0.120
R-free	0.17010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	GcpE-MEcPP PDB entry 4g9p
RMSD bond length	0.008
RMSD bond angle	1.324
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.000	1.750
High resolution limit [Å]	1.650	1.650
Rmerge	0.090
Number of reflections	95074
<I/σ(I)>	16.7	2.3
Completeness [%]	94.4	73.6
Redundancy	7.3	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	291	0.6 L enzyme solution, containing 5 mM HMBPP, and 0.6 L precipitant composed of 45% pentaerythritol propoxylate 426, 0.1 M MES pH 6.0, 0.4 M KCl, 0.1% NaN3 (JBScreen Pentaerythritol 1, C6, Jena Bioscience) and 0.1 L; random microseeding, VAPOR DIFFUSION, SITTING DROP, temperature 291K