1BKM

COCRYSTAL STRUCTURE OF D-AMINO ACID SUBSTITUTED PHOSPHOPEPTIDE COMPLEX

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	293
Detector technology	IMAGE PLATE
Collection date	1994-07
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	30.200, 46.900, 74.520
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 2.000
R-factor	0.2
Rwork	0.200
R-free	0.27500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PROTEIN MODEL FROM 1SPS
RMSD bond length	0.015
RMSD bond angle	29.200 *
Data reduction software	XDS
Data scaling software	XDS
Phasing software	X-PLOR (3.1)
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	2.120
High resolution limit [Å]	2.000	2.000
Rmerge	0.076	0.317
Number of reflections	6768
<I/σ(I)>	14.4	5
Completeness [%]	88.7	71.9
Redundancy	3	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7 *		4 micro litter of protein solution was mixed with 2 micro litter of 5 solution and 4 micro litter of reservoir solution *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	50 (mg/ml)
2	1	drop		0.1 (M)
3	1	drop	Tris	0.01 (M)
4	1	drop	5 solution	10 (mM)
5	1	reservoir	PEG6000	32 (%)
6	1	reservoir	MES	0.1 (M)