3BUJ

Crystal Structure of CalO2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	93
Detector technology	CCD
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9755
Spacegroup name	P 41 21 2
Unit cell lengths	71.202, 71.202, 204.451
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	67.270 - 2.470
R-factor	0.201
Rwork	0.198
R-free	0.25700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Homology model derived from 2BVJ
RMSD bond length	0.009
RMSD bond angle	1.175
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	100.000	2.560
High resolution limit [Å]	2.470	5.320	2.470
Rmerge	0.080	0.038	0.475
Number of reflections	19109
<I/σ(I)>	10.2
Completeness [%]	96.7	98.8	77
Redundancy	25.1	25.8	12.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	MEPEG 5000, TMACl, Triethanolamine, pH 8.0, vapor diffusion, hanging drop, temperature 293K