1J1Y

Crystal Structure of PaaI from Thermus thermophilus HB8

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL45PX
Synchrotron site	SPring-8
Beamline	BL45PX
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2001-10-12
Detector	RIGAKU RAXIS V
Wavelength(s)	0.97950, 0.97945, 1.02000
Spacegroup name	P 43 2 2
Unit cell lengths	57.877, 57.877, 139.607
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.700
R-factor	0.181 *
Rwork	0.181
R-free	0.19300
Structure solution method	MAD
RMSD bond length	0.005 *
RMSD bond angle	1.100
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MLPHARE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.790
High resolution limit [Å]	1.700	1.700
Rmerge	0.072	0.182
Number of reflections	26981
<I/σ(I)>	5.9	4.2
Completeness [%]	100.0	100
Redundancy	14	14.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Batch method *	7.5	18 *	PEG 400, magnesium chloride, HEPES-Na, pH 7.5, MICROBATCH, temperature 295K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	protein	30.0 (mg/ml)
2	1	1		50 (mM)
3	1	1	Tris-HCl	20 (mM)	pH8.0
4	1	1	PEG400	30 (%(v/v))
5	1	1		0.2 (M)
6	1	1	HEPES-NaOH	0.1 (M)	pH7.5