1J31

Crystal Structure of Hypothetical Protein PH0642 from Pyrococcus horikoshii

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-18B
Synchrotron site	Photon Factory
Beamline	BL-18B
Temperature [K]	100
Detector technology	CCD
Collection date	2002-02-20
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9789, 0.9791, 0.9798
Spacegroup name	P 1 21 1
Unit cell lengths	75.037, 89.021, 77.871
Unit cell angles	90.00, 96.15, 90.00

Refinement procedure

Resolution	10.000 - 1.600
R-factor	0.166
Rwork	0.166
R-free	0.19200 *
Structure solution method	MAD
RMSD bond length	0.015
RMSD bond angle	24.840 *
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	SHARP
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.300 *	1.690
High resolution limit [Å]	1.600	1.600
Rmerge	0.096 *	0.437
Total number of observations	601635 *
Number of reflections	133189	19379 *
<I/σ(I)>	6.8	1.6
Completeness [%]	99.6	99.6
Redundancy	4.5	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.1	20 *	0.1M Sodium acetate, 45% MPD, VAPOR DIFFUSION, HANGING DROP, temperature 293K, pH 4.10

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (mg/ml)
2	1	drop	sodium acetate	50 (mM)	pH4.1
3	1	drop	MPD	22.5 (%)
4	1	reservoir	sodium acetate	100 (mM)	pH4.1
5	1	reservoir	MPD	45 (%)