4I1Y

The structure of Cysteine synthase from Mycobacterium ulcerans Agy99

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-12-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97
Spacegroup name	P 1
Unit cell lengths	58.965, 77.900, 87.101
Unit cell angles	114.21, 104.86, 94.37

Refinement procedure

Resolution	48.710 - 2.600
R-factor	0.2626
Rwork	0.261
R-free	0.29350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3rr2
RMSD bond length	0.007
RMSD bond angle	1.282
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.640
High resolution limit [Å]	2.600	7.050	2.600
Rmerge	0.052	0.020	0.432
Number of reflections	40349
<I/σ(I)>	12.5
Completeness [%]	97.9	99.7	89.3
Redundancy	3.5	3.7	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	27.42 mg/ml MyulA.01147.b, 20% PEG3350, 200mM sodium sulfate, bis-tris propane pH 6.5, 20% ethylene glycol, VAPOR DIFFUSION, SITTING DROP, temperature 298K