2PCI

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	2006-12-05
Detector	RIGAKU RAXIS VII
Wavelength(s)	1.5418
Spacegroup name	P 41 21 2
Unit cell lengths	104.621, 104.621, 138.558
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.430 - 2.000
R-factor	0.2
Rwork	0.200
R-free	0.21900
Structure solution method	DIFFERENCE FOURIER
Starting model (for MR)	1wng
RMSD bond length	0.006
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	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.059	0.561
Number of reflections	52487
<I/σ(I)>	13.4	4.9
Completeness [%]	100.0	100
Redundancy	13.4	13

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	6.5	291	1.87M Sodium Malonate, 0.1M Citric acid, pH 6.5, MICROBATCH, temperature 291K