4PYD

MoaC in complex with cPMP crystallized in space group P212121

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	61.594, 97.213, 165.331
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.833 - 3.186
R-factor	0.2382
Rwork	0.232
R-free	0.29600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDBID: 1EKR
RMSD bond length	0.009
RMSD bond angle	1.290
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.230
High resolution limit [Å]	3.180	8.620	3.180
Rmerge	0.102	0.041	0.647
Number of reflections	17202
<I/σ(I)>	9.3
Completeness [%]	99.9	98.6	100
Redundancy	7	6.3	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	298	35% PEG 1500 and 0.1 M MMT buffer (pH 9.0), VAPOR DIFFUSION, HANGING DROP, temperature 298K