5HWP

MvaS with acetylated Cys115 in complex with coenzyme A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2015-07-13
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.542
Spacegroup name	P 61 2 2
Unit cell lengths	73.320, 73.320, 277.379
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.867 - 2.200
R-factor	0.178
Rwork	0.176
R-free	0.22010
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.554
Data reduction software	XDS
Data scaling software	Aimless (0.5.12)
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.870	28.870	2.270
High resolution limit [Å]	2.200	9.070	2.200
Rmerge	0.482	0.104	1.247
Rmeas	0.488	0.105	1.265
Rpim	0.075	0.018	0.209
Total number of observations	956150	12984	69768
Number of reflections	23581
<I/σ(I)>	12.4	35.8	4.5
Completeness [%]	100.0	97	99.9
Redundancy	40.5	30.6	35.2
CC(1/2)	0.991	0.999	0.891

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	2.2 M (NH4)2SO4, 0.2 disodium tartrate