5WGC

propionyl-DpsC in complex with oxetane-bearing probe

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	80
Detector technology	CCD
Collection date	2015-07-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 65 2 2
Unit cell lengths	91.619, 91.619, 316.062
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	70.909 - 2.150
R-factor	0.1801
Rwork	0.178
R-free	0.21300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5tt4
RMSD bond length	0.009
RMSD bond angle	1.182
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.10pre_2124: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	70.909	2.204
High resolution limit [Å]	2.150	2.150
Number of reflections	43341
<I/σ(I)>	16.26	4.26
Completeness [%]	99.0	95
Redundancy	2
CC(1/2)	1.000	0.978

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		297	0.06 M magnesium chloride, 0.6 M calcium chloride, 0.1 M imidazole, pH 7.0, 0.1 M MES, pH 6.7, 15% PEG4000, 30% glycerol