1SD7

Crystal Structure of a SeMet derivative of MecI at 2.65 A

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE F2
Synchrotron site	CHESS
Beamline	F2
Temperature [K]	100
Detector technology	CCD
Collection date	2002-10-06
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9790, 0.9793, 0.9637
Spacegroup name	P 21 21 21
Unit cell lengths	67.610, 70.174, 75.009
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.350 - 2.650
R-factor	0.248
Rwork	0.241
R-free	0.31700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qkr
RMSD bond length	0.011
RMSD bond angle	21.600 *
Data reduction software	DPS
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	2.740
High resolution limit [Å]	2.650	2.650
Rmerge	0.071	0.163
Number of reflections	10345
<I/σ(I)>	25.9	19.9
Completeness [%]	94.8	100
Redundancy	13.5	10.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.6 *	291	PEG 8000, Sodium Cacodylate, Magnesium acetate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	potassium phosphate	20 (mM)	pH7.6
2	1	reservoir		200 (mM)