1MK8

Crystal Structure of a Mutant Cytochrome c Peroxidase showing a Novel Trp-Tyr Covalent Cross-link

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	116
Detector technology	IMAGE PLATE
Collection date	2000-08-06
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	106.773, 75.527, 51.033
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.650
Rwork	0.180
R-free	0.19820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Ultrahigh resolution structure of WTCcP
RMSD bond length	0.005
RMSD bond angle	2.242
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000 *	1.680
High resolution limit [Å]	1.650	1.650
Rmerge	0.055	0.500
Total number of observations	434660 *
Number of reflections	50278
<I/σ(I)>	24.63	2.275
Completeness [%]	99.4 *	98.2 *
Redundancy	8.645	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	6	4 *	2-Methyl-2,4-Pentanediol (MPD), tris-phosphate, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	16 (mg/ml)
2	1	drop	KPB	50 (mM)	or Tris-phosphate, pH6.0
3	1	drop	MPD	18 (%)
4	1	reservoir	MPD	30 (%)