5DHD

Crystal structure of ChBD2 from Thermococcus kodakarensis KOD1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B2
Synchrotron site	SPring-8
Beamline	BL26B2
Temperature [K]	100
Detector technology	CCD
Collection date	2013-12-09
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 65
Unit cell lengths	60.245, 60.245, 68.845
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 1.270
Rwork	0.195
R-free	0.19460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5dhe
Data scaling software	SCALEPACK
Phasing software	MOLREP (11.0.05)
Refinement software	CNS (1.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.290
High resolution limit [Å]	1.270	3.450	1.270
Rmerge	0.062	0.030	0.377
Total number of observations	264688
Number of reflections	36880
<I/σ(I)>	14.1
Completeness [%]	98.9	99.1	86.6
Redundancy	7.2	11	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	PEGMME 5000, ammonium sulfate, MES