6E6T

Dieckmann cyclase, NcmC, bound to cerulenin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2016-06-04
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 41
Unit cell lengths	80.269, 80.269, 77.743
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.840 - 1.600
R-factor	0.1893
Rwork	0.188
R-free	0.21820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6e6y
Data reduction software	XDS
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX (dev_3908)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	80.270	1.605
High resolution limit [Å]	1.600	1.600
Rmerge	0.089	0.924
Number of reflections	64817	6221
<I/σ(I)>	17.8
Completeness [%]	99.7
Redundancy	10.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	282	1.8 M ammonium sulfate, 1.8% w/v PEG400, 4% v/v formamide, 0.1 M HEPES, pH 7.0, 3 mM DTT