1O98

1.4A CRYSTAL STRUCTURE OF PHOSPHOGLYCERATE MUTASE FROM BACILLUS STEAROTHERMOPHILUS COMPLEXED WITH 2-PHOSPHOGLYCERATE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	170
Detector technology	CCD
Collection date	2000-10-15
Detector	OXFORD INSTRUMENTS (PX210)
Spacegroup name	C 2 2 21
Unit cell lengths	58.515, 205.787, 125.018
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.400
R-factor	0.19
Rwork	0.190
R-free	0.19800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1eqj
RMSD bond length	0.004
RMSD bond angle	1.300
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.320	1.450
High resolution limit [Å]	1.400	1.400
Rmerge	0.087	0.477
Number of reflections	133179
<I/σ(I)>	19.5	1.5
Completeness [%]	90.2	49.2
Redundancy	7.4	1.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.7		AMMONIUM SULFATE, SODIUM CITRATE, ZINC ACETATE, CELSIUM CHLORIDE, PEG200, BETA- MERCAPTOETHANOL, pH 6.70