4MGH

Importance of Hydrophobic Cavities in Allosteric Regulation of Formylglycinamide Synthetase: Insight from Xenon Trapping and Statistical Coupling Analysis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X12
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X12
Detector technology	IMAGE PLATE
Collection date	2011-05-26
Detector	MAR scanner 345 mm plate
Wavelength(s)	0.817380
Spacegroup name	P 65
Unit cell lengths	146.448, 146.448, 141.687
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.990 - 2.650
R-factor	0.1538
Rwork	0.153
R-free	0.20270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1t3t
RMSD bond length	0.016
RMSD bond angle	1.784
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.990		2.800
High resolution limit [Å]	2.640	7.430	2.640
Rmerge	0.136	0.047	0.465
Rmeas		0.048	0.476
Number of reflections	50158	2204	7789
<I/σ(I)>	27.3	60.6	9.07
Completeness [%]	99.3	94.6	97.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	2M Ammonium Sulphate, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K