5B7E

Structure of perdeuterated CueO

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL38B1
Synchrotron site	SPring-8
Beamline	BL38B1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-07-13
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	52.321, 70.416, 134.027
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.200 - 1.420
R-factor	0.157
Rwork	0.156
R-free	0.18270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	IKV7
RMSD bond length	0.007
RMSD bond angle	1.148
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.440
High resolution limit [Å]	1.420	1.420
Rmerge	0.052	0.986
Number of reflections	94351
<I/σ(I)>	31.4	1.76
Completeness [%]	100.0	100
Redundancy	6.3	6.2
CC(1/2)	0.992	0.709

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	14 % (w/v) PEG 8000, 0.1 M Na HEPES, pD 7.0