1AA4

SPECIFICITY OF LIGAND BINDING IN A BURIED POLAR CAVITY OF CYTOCHROME C PEROXIDASE

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	290
Detector technology	AREA DETECTOR
Collection date	1993-05
Detector	SIEMENS
Spacegroup name	P 21 21 21
Unit cell lengths	108.000, 77.300, 51.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	7.000 - 2.100
R-factor	0.189
Rwork	0.189
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1cca
RMSD bond length	0.014
RMSD bond angle	23.800 *
Data reduction software	XENGEN
Data scaling software	XENGEN
Refinement software	XTALVIEW

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]		2.230
High resolution limit [Å]	2.100	2.090
Rmerge	0.056	0.150
Number of reflections	19099
<I/σ(I)>	19	2.8
Completeness [%]	79.0	35
Redundancy	1.7	1.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, sitting drop *	6	4 *	20% MPD, 40 MM PHOSPHATE PH 6.0

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	5 (mg/ml)
2	1	drop	potassium phosphate	50 (mM)
3	1	drop	MPD	20 (%(v/v))
4	1	reservoir	MPD	30 (%(v/v))