3ETC

2.1 A structure of acyl-adenylate synthetase from Methanosarcina acetivorans containing a link between Lys256 and Cys298

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	113
Detector technology	CCD
Collection date	2006-07-16
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.9879, 0.97894, 0.97928, 0.95665
Spacegroup name	P 21 21 21
Unit cell lengths	91.699, 96.371, 141.543
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.880 - 2.100
R-factor	0.17676
Rwork	0.175
R-free	0.20653
Structure solution method	MAD
RMSD bond length	0.010
RMSD bond angle	1.168
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SnB
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.200
High resolution limit [Å]	2.100	2.100
Rmerge	0.082	0.487
Number of reflections	72781
<I/σ(I)>	9.4	2
Completeness [%]	99.9	99.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	80 % PEG 400, 100 mM MgNO3, 50 mM HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K