5H05

Crystal structure of AmyP E221Q in complex with MALTOTRIOSE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2015-10-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9793
Spacegroup name	P 1 21 1
Unit cell lengths	63.104, 209.894, 113.532
Unit cell angles	90.00, 93.14, 90.00

Refinement procedure

Resolution	37.577 - 2.550
R-factor	0.1726
Rwork	0.170
R-free	0.22000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1j0h
RMSD bond length	0.008
RMSD bond angle	0.933
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155: ???)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	2.640
High resolution limit [Å]	2.550	5.490	2.550
Rmerge	0.121	0.048	0.642
Rmeas	0.143
Rpim	0.076
Total number of observations	330188
Number of reflections	95440
<I/σ(I)>	6.2
Completeness [%]	99.7	99.2	99.9
Redundancy	3.5	3.5	3.5
CC(1/2)		0.997	0.764

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		283	0.1M sodium citrate (pH 6.0), 22.5% (v/v) 2-propanol, 22.5% (w/v) polyethylene glycol (PEG) 4000