2PB4

Crystal structure of PH0725 from Pyrococcus horikoshii OT3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2006-11-06
Detector	RIGAKU RAXIS VII
Wavelength(s)	1.5418
Spacegroup name	P 41 21 2
Unit cell lengths	104.786, 104.786, 139.742
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.720 - 2.100
R-factor	0.215
Rwork	0.215
R-free	0.23600
Structure solution method	DIFFERENCE FOURIER
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 (1.1)
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.170
High resolution limit [Å]	2.100	2.100
Rmerge	0.055	0.540
Number of reflections	46052
<I/σ(I)>	13.3	3.8
Completeness [%]	100.0	100
Redundancy	6.8	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	5.5	291	3.85M Sodium Formate, 0.1M Sodium Acetate, pH5.5, MICROBATCH, temperature 291K