2PCA

Crystal structure of PH0725 from Pyrococcus horikoshii OT3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B1
Synchrotron site	SPring-8
Beamline	BL26B1
Temperature [K]	100
Detector technology	CCD
Collection date	2006-11-20
Detector	RIGAKU JUPITER
Wavelength(s)	1.0000
Spacegroup name	P 41 21 2
Unit cell lengths	105.079, 105.079, 140.133
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.150 - 2.000
R-factor	0.203
Rwork	0.203
R-free	0.22900
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1wng
RMSD bond length	0.007
RMSD bond angle	1.300
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.099	0.497
Number of reflections	53695
<I/σ(I)>	8.2	3.3
Completeness [%]	100.0	100
Redundancy	14.1	13.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	oil microbatch	5.5	295	3.86M Sodium formate, 0.1M Acetate, pH5.5, oil microbatch, temperature 295K