4MLN

Crystal of PhnZ bound to (R)-2-amino-1-hydroxyethylphosphonic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2012-08-09
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0332
Spacegroup name	P 21 21 21
Unit cell lengths	66.630, 74.910, 75.810
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.900 - 2.100
R-factor	0.1986
Rwork	0.196
R-free	0.25370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mlm
RMSD bond length	0.012
RMSD bond angle	0.993
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	PHENIX ((phenix.refine: 1.8.1_1168))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.200
High resolution limit [Å]	2.100	2.100
Number of reflections	22671
<I/σ(I)>	12
Completeness [%]	99.6	99.7
Redundancy	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	294	20 % PEG 5000 MME, 0.1 M Bis-Tris pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 294K