6AZR

Crystal structure of the T264A HK853cp-BeF3-RR468 complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2017-08-10
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0000
Spacegroup name	C 1 2 1
Unit cell lengths	178.458, 98.336, 71.458
Unit cell angles	90.00, 109.80, 90.00

Refinement procedure

Resolution	45.497 - 3.628
R-factor	0.2095
Rwork	0.208
R-free	0.23960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dge
RMSD bond length	0.002
RMSD bond angle	0.546
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.500	3.758
High resolution limit [Å]	3.628	3.628
Rmerge	0.144	0.536
Rmeas	0.165	0.614
Number of reflections	13230
<I/σ(I)>	6.56	2.41
Completeness [%]	100.0	97
Redundancy	4.2	4
CC(1/2)	0.994	0.767

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	288	0.05 M citric acid , 0.104 M ammonium sulfate, 2 mM AMPPNP, 5 mM Tris, 3.5 mM MgCl2, 2.5 mM BeCl2, 15 mM NaF