6AMP

Crystal structure of H172A PHM (CuH absent, CuM present)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E DW
Temperature [K]	100
Detector technology	CCD
Collection date	2014-07-26
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	59.422, 66.362, 69.790
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.090 - 2.480
R-factor	0.217
Rwork	0.213
R-free	0.29030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	pdbid XX
RMSD bond length	0.013
RMSD bond angle	1.693
Data reduction software	SCALEPACK
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.520
High resolution limit [Å]	2.480	6.730	2.480
Rmerge	0.068	0.047	0.366
Total number of observations	45581
Number of reflections	10124	537	462
<I/σ(I)>	12.4
Completeness [%]	99.1	91.8	95.5
Redundancy	4.5	4.2	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.5	293	19-24% PEG 4000, Tris HCL, 0.54 M MgCl2