6REQ

METHYLMALONYL-COA MUTASE, 3-CARBOXYPROPYL-COA INHIBITOR COMPLEX

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	95
Detector technology	IMAGE PLATE
Collection date	1996-07-01
Detector	MARRESEARCH
Spacegroup name	P 1 21 1
Unit cell lengths	119.950, 160.460, 88.480
Unit cell angles	90.00, 105.01, 90.00

Refinement procedure

Resolution	20.000 - 2.200
R-factor	0.216
Rwork	0.206
R-free	0.26300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1req
RMSD bond length	0.016
RMSD bond angle	0.048
Data reduction software	MOSFLM
Data scaling software	CCP4 ((SCALA))
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	16.000 *	2.270
High resolution limit [Å]	2.160	2.160
Rmerge	0.065 *	0.132 *
Number of reflections	161729 *
<I/σ(I)>	15.1	5.1
Completeness [%]	98.9 *	98.6 *
Redundancy	4.4 *	3.6 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.5	23 *	pH 7.50

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	20 (mg/ml)
2	1	drop	AdoCbl	1 (mM)
3	1	drop	dithiothreitol	1 (mM)
4	1	drop	succinyl-CoA	2-10 (mM)	or 2- or 3-carboxypropyl-CoA
5	1	drop	Tris-HCl	100 (mM)
6	1	reservoir	PEG4000	17-18 (%)
7	1	reservoir	Tris-HCl	100 (mM)
8	1	reservoir		0.01 (%)
9	1	reservoir	glycerol	20 (%(v/v))