2NUL

PEPTIDYLPROLYL ISOMERASE FROM E. COLI

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	291
Detector technology	IMAGE PLATE
Collection date	1996-06
Detector	RIGAKU
Spacegroup name	C 2 2 21
Unit cell lengths	44.700, 68.200, 102.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	6.000 - 2.100
R-factor	0.16
Rwork	0.160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1LOP (COORDS RECEIVED FROM AUTHORS IN ADVANCE OF DEPOSITION)
RMSD bond length	0.020
RMSD bond angle	26.172 *
Data reduction software	RIGAKU
Data scaling software	RIGAKU
Phasing software	X-PLOR (3.1)
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]		2.500
High resolution limit [Å]	2.000	2.000
Rmerge	0.057
Total number of observations	31874 *
Number of reflections	9966
Completeness [%]	91.3	91.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7 *	18 *	CRYSTALLIZED FROM 100 MM TRIS PH 8.5, 0.2 M SODIUM ACETATE, 30% PEG 3.4K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	14 (mg/ml)
2	1	drop	imidazole	50 (mM)
3	1	drop	EDTA	1 (mM)
4	1	drop	dithiothreitol	1 (mM)
5	1	reservoir	Tris	100 (mM)
6	1	reservoir	sodium acetate	0.2 (M)
7	1	reservoir	PEG3400	30 (%(w/v))