1A2N

STRUCTURE OF THE C115A MUTANT OF MURA COMPLEXED WITH THE FLUORINATED ANALOG OF THE REACTION TETRAHEDRAL INTERMEDIATE

Experimental procedure

Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX9.6
Synchrotron site	SRS
Beamline	PX9.6
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1995-12-05
Detector	MARRESEARCH
Spacegroup name	P 3 2 1
Unit cell lengths	111.150, 111.150, 67.510
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	10.000 - 2.800
R-factor	0.175
Rwork	0.175
Structure solution method	REFINEMENT
Starting model (for MR)	1uae
RMSD bond length	0.018
RMSD bond angle	3.400
Data reduction software	MOSFLM
Data scaling software	CCP4
Phasing software	X-PLOR (3.1)
Refinement software	PROLSQ

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.500	2.900
High resolution limit [Å]	2.800	2.800
Rmerge	0.109	0.380
Number of reflections	11692
<I/σ(I)>	7	2.1
Completeness [%]	99.2	100
Redundancy	4	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, sitting drop *	8.5	4 *	PROTEIN WAS CRYSTALLIZED FROM 40% TERT-BUTANOL, 100 MM CACL2, 100 MM TRIS-HCL, PH 8.5

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	9 (mg/ml)
2	1	reservoir	tert-butyl alcohol	25 (%)
3	1	reservoir		100 (mM)
4	1	reservoir	Tris-HCl	100 (mM)	pH8.5