5UR4

1.5 A Crystal structure of PYR1 bound to Pyrabactin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2010-08-20
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.91998
Spacegroup name	P 64 2 2
Unit cell lengths	98.427, 98.427, 71.467
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.371 - 1.520
R-factor	0.1668
Rwork	0.166
R-free	0.18690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PYR1 P88S (PDB ID 3NJO)
RMSD bond length	0.006
RMSD bond angle	0.807
Data reduction software	HKL-2000 (708c)
Data scaling software	HKL-2000 (708c)
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.550
High resolution limit [Å]	1.520	4.130	1.520
Rmerge	0.061	0.033	0.584
Number of reflections	31769	1768	1549
<I/σ(I)>	55.8	76.4	5
Completeness [%]	99.4	98.9	99.2
Redundancy	22.9	21.4	16.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7	302	17% PEG 2K-MME, 0.32 M tetramethyl ammonium chloride, and 0.1 M Bis-tris propane