5MAP

X-ray generated oxyferrous complex of DtpA from Streptomyces lividans

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	100
Detector technology	CCD
Collection date	2015-10-02
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	59.786, 70.627, 77.656
Unit cell angles	90.00, 93.00, 90.00

Refinement procedure

Resolution	40.000 - 1.490
R-factor	0.22
Rwork	0.218
R-free	0.25200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4grc
Data reduction software	XDS
Data scaling software	Aimless (0.5.15)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	1.520
High resolution limit [Å]	1.490	1.490
Rmerge	0.110	0.912
Number of reflections	103431
<I/σ(I)>	8
Completeness [%]	98.3	99.7
Redundancy	2.9	3
CC(1/2)	0.993	0.509

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	291	Crystals were grown by the vapour diffusion hanging drop method using a ferric protein solution at 13 mg/ml equilibrated against a reservoir consisting of 17-24% PEG 3000 and 50-100 mM sodium citrate, pH 5.5.