6M4X

Co-crystal structure of Ac-AChBPP in complex with [N9A]LvIA

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	2017-03-25
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9796
Spacegroup name	P 41 21 2
Unit cell lengths	207.441, 207.441, 114.061
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.584 - 2.998
R-factor	0.2652
Rwork	0.263
R-free	0.31620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5co5
RMSD bond length	0.013
RMSD bond angle	1.533
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]	50.000	50.000	3.070
High resolution limit [Å]	2.990	7.390	3.000
Rmerge	0.265	0.046	1.752
Rmeas	0.277	0.048	1.825
Rpim	0.079	0.013	0.504
Number of reflections	50297	3617	3277
<I/σ(I)>	4.9
Completeness [%]	99.9	99.9	99.8
Redundancy	13.2	13.5	13.2
CC(1/2)		0.999	0.747

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	1.0 M Magnesium sulfate hydrate, 0.1 M Sodium acetate trihydrate (pH 4.6)