2BR4

cmcI-D160 Mg-SAM

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Spacegroup name	P 21 21 21
Unit cell lengths	91.541, 102.364, 181.905
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.300 - 2.600 *
R-factor	0.202
Rwork	0.199
R-free	0.25900 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bm8
RMSD bond length	0.008
RMSD bond angle	1.140 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.300	2.690
High resolution limit [Å]	2.600	2.600
Rmerge	0.099 *	0.490
Total number of observations	876420 *
Number of reflections	53933
<I/σ(I)>	13.4	1.9
Completeness [%]	99.6	99.6
Redundancy	7. *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.5	20 *	*

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir		0.2 (M)
2	1	reservoir	Tris	0.1 (M)	pH7.5
3	1	reservoir	PEG4000	10-14 (%)
4	1	reservoir	PEG1000	4-7 (%)
5	1	drop	SAM	10 (mM)