3CIN

CRYSTAL STRUCTURE OF A MYO-INOSITOL-1-PHOSPHATE SYNTHASE-RELATED PROTEIN (TM_1419) FROM THERMOTOGA MARITIMA MSB8 AT 1.70 A RESOLUTION

Replaces:  1VJP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2003-09-21
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0000
Spacegroup name	I 2 2 2
Unit cell lengths	69.304, 104.950, 117.013
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.135 - 1.700
R-factor	0.161
Rwork	0.160
R-free	0.19400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gr0
RMSD bond length	0.018
RMSD bond angle	1.711
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.135	41.140	1.730
High resolution limit [Å]	1.700	4.180	1.700
Rmerge	0.050	0.040	0.455
Number of reflections	43592
<I/σ(I)>	21.9		2.1
Completeness [%]	93.2	97.9	72.6
Redundancy	2.9	3.7	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	277	NANODROP, 0.2M MgCl2, 40.0% PEG 400, 0.1M Citrate pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K