5XLS

Crystal structure of UraA in occluded conformation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	CCD
Collection date	2012-10-05
Detector	RAYONIX MX225HE
Wavelength(s)	1.0000
Spacegroup name	C 2 2 21
Unit cell lengths	74.721, 134.726, 143.452
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.790 - 2.500
R-factor	0.2268
Rwork	0.226
R-free	0.24690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qe7
RMSD bond length	0.032
RMSD bond angle	5.819
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.7.3_928)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.590
High resolution limit [Å]	2.500	2.500
Rmerge		0.558
Number of reflections	49846
<I/σ(I)>	18.5	2.8
Completeness [%]	98.0	98.5
Redundancy	3.3	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	24% PEG 400, 100mM MES-NaOH, pH 6.5, 100mM NaF, 50mM MgCl2, 3mM (NH4)2WS4