2ANU

Crystal structure of Predicted metal-dependent phosphoesterase (PHP family) (tm0559) from THERMOTOGA MARITIMA at 2.40 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2005-04-08
Detector	ADSC QUANTUM 315
Wavelength(s)	0.953690
Spacegroup name	H 3
Unit cell lengths	111.307, 111.307, 383.222
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.000 - 2.400
Rwork	0.169
R-free	0.22000
Structure solution method	MAD
RMSD bond length	0.014
RMSD bond angle	1.349
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.100	29.100	2.320
High resolution limit [Å]	2.260	10.110	2.260
Rmerge	0.130	0.054	0.707
Number of reflections	83429
<I/σ(I)>	4.5	10.6	1
Completeness [%]	99.5
Redundancy	3.4	5.5	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION,SITTING DROP,NANODROP	6.5	277	0.1M KH2PO4, 2.0M NaCl, 0.1M NaH2PO4, 0.1M MES , pH 6.5, VAPOR DIFFUSION,SITTING DROP,NANODROP, temperature 277K
1	VAPOR DIFFUSION,SITTING DROP,NANODROP	6.5	277	0.1M KH2PO4, 2.0M NaCl, 0.1M NaH2PO4, 0.1M MES , pH 6.5, VAPOR DIFFUSION,SITTING DROP,NANODROP, temperature 277K