5K1Z

Joint X-ray/neutron structure of MTAN complex with p-ClPh-Thio-DADMe-ImmA

Experimental procedure

Experimental method	LAUE
Source type	NUCLEAR REACTOR
Source details	ORNL High Flux Isotope Reactor BEAMLINE CG4D
Synchrotron site	ORNL High Flux Isotope Reactor
Beamline	CG4D
Temperature [K]	293
Detector technology	IMAGE PLATE
Collection date	2015-07-24
Detector	MAATEL IMAGINE
Wavelength(s)	2.8-4.5
Spacegroup name	P 32 2 1
Unit cell lengths	83.189, 83.189, 67.633
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.790 - 2.600
Rwork	0.253
R-free	0.28700
RMSD bond length	0.009
RMSD bond angle	1.100
Data reduction software	HKL-3000
Data scaling software	SCALA
Phasing software	REFMAC
Refinement software	nCNS (1.0.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.880	2.350
High resolution limit [Å]	2.600	2.250
Rmerge		0.532
Number of reflections	6426
<I/σ(I)>	3.3	2.5
Completeness [%]	75.1	100
Redundancy	3.1	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	7	277.15	100 mM HEPES, pH 7.0, 28-30% w/v PEG550 MME, 50 mM magnesium chloride hexahydrate
1	EVAPORATION	7	277.15	100 mM HEPES, pH 7.0, 28-30% w/v PEG550 MME, 50 mM magnesium chloride hexahydrate