1DWA

STUDY ON RADIATION DAMAGE ON A CRYOCOOLED CRYSTAL. PART 1: STRUCTURE PRIOR TO IRRADIATION

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-3
Synchrotron site	ESRF
Beamline	ID14-3
Temperature [K]	100
Detector technology	CCD
Collection date	1998-04-15
Detector	MARRESEARCH
Spacegroup name	C 2 2 21
Unit cell lengths	134.300, 136.400, 80.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	17.400 - 2.000
R-factor	0.165
Rwork	0.165
R-free	0.17900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1myr
RMSD bond length	0.029
RMSD bond angle	23.300 *
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	X-PLOR (3.1)
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.900	2.100
High resolution limit [Å]	2.000	2.000
Rmerge	0.046	0.142
Number of reflections	51408
<I/σ(I)>	13	5.3
Completeness [%]	99.8	99.8
Redundancy	3.4	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5		HANGING DROP METHOD, 12 MG/ML PROTEIN IN 30 MM HEPES, PH 6.5, 0.05 % NAN3 PRECIPITANT 66% SATURATED AMMONIUM SULFATE, 100MM TRIS-HCL

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	12 (mg/ml)
2	1	drop	HEPES	30 (mM)
3	1	reservoir	ammonium sulfate	66 (%sat)
4	1	reservoir	Tris-HCl	100 (mM)