6PHX

SpAga D472N structure in complex with raffinose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-002
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-05-25
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.5419
Spacegroup name	I 2 2 2
Unit cell lengths	91.027, 127.452, 151.955
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.770 - 2.000
R-factor	0.1928
Rwork	0.191
R-free	0.23170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4phu
RMSD bond length	0.006
RMSD bond angle	1.343
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.030
High resolution limit [Å]	2.000	2.000
Rmerge	0.079	0.289
Rpim	0.036	0.195
Number of reflections	59279	4303
<I/σ(I)>	17	3
Completeness [%]	99.0	98.6
Redundancy	4.6	2.6
CC(1/2)	0.996	0.926

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	291	0.1 M sodium acetate:acetic acid, 0.7-1.0 M ammonium tartrate dibasic