1FNN

CRYSTAL STRUCTURE OF CDC6P FROM PYROBACULUM AEROPHILUM

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 4
Spacegroup name	P 31
Unit cell lengths	132.070, 132.070, 82.200
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.000
Rwork	0.221
R-free	0.25700
Structure solution method	MAD
RMSD bond length	0.014
RMSD bond angle	1.900
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	2.077
High resolution limit [Å]	2.000	2.000
Rmerge	0.057 *	0.285 *
Number of reflections	106577
<I/σ(I)>	8.1
Completeness [%]	98.4	98.7
Redundancy	2.5	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5 *	298	10 mM Cacodylate pH 6.5, 100 mM NaCl, 20 mM Mg (OAc)2, 6 % MPD, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	MPD	6 (%)
2	1	reservoir	magnesium acetate	40 (mM)
3	1	reservoir	Tris-HCl	20 (mM)