7BZ1

The mutant variant of PNGM-1. H96 was substituted for alanine to study metal coordination.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 5C (4A)
Synchrotron site	PAL/PLS
Beamline	5C (4A)
Temperature [K]	100
Detector technology	CCD
Collection date	2013-05-08
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97940
Spacegroup name	C 1 2 1
Unit cell lengths	121.638, 82.545, 163.716
Unit cell angles	90.00, 110.77, 90.00

Refinement procedure

Resolution	48.080 - 2.450
R-factor	0.1898
Rwork	0.186
R-free	0.25960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6j4n
RMSD bond length	0.009
RMSD bond angle	1.654
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.500
High resolution limit [Å]	2.440	6.670	2.460
Rmerge	0.124	0.089	0.414
Rmeas	0.139	0.099	0.463
Rpim	0.060	0.042	0.202
Number of reflections	50546	2691	2536
<I/σ(I)>	6.4
Completeness [%]	90.8	93.3	92.6
Redundancy	5.1	5.1	5
CC(1/2)		0.992	0.897

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	5.4	287	0.1 M Sodium acetate, 1.5 M Sodium formate, 0.08 M CaCl2 and 10% PEG 3350