3BDI

Crystal structure of predicted CIB-like hydrolase (NP_393672.1) from Thermoplasma acidophilum at 1.45 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2007-10-25
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.94939, 0.97939, 0.97953
Spacegroup name	P 21 21 21
Unit cell lengths	43.384, 46.292, 101.644
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.338 - 1.450
R-factor	0.164
Rwork	0.163
R-free	0.18900
Structure solution method	MAD
RMSD bond length	0.016
RMSD bond angle	1.622
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	SOLVE
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.338	27.338	1.490
High resolution limit [Å]	1.450	6.480	1.450
Rmerge	0.087	0.096	0.194
Total number of observations		1474	6659
Number of reflections	37089
<I/σ(I)>	3.1	4.6	3.5
Completeness [%]	99.9	96.9	99.9
Redundancy	3.5	3.1	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	NANODROP, 5.0% PEG 3000, 44.0% PEG 400, 0.1M MES pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K