5NPK

1.98A STRUCTURE OF THIOPHENE1 WITH S.AUREUS DNA GYRASE AND DNA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	CCD
Collection date	2010-12-12
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	89.442, 120.680, 168.899
Unit cell angles	90.00, 90.05, 90.00

Refinement procedure

Resolution	19.970 - 1.980
R-factor	0.1552
Rwork	0.154
R-free	0.18320
RMSD bond length	0.019
RMSD bond angle	1.894
Data reduction software	XDS
Data scaling software	Aimless (0.3.11)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.970	2.010
High resolution limit [Å]	1.980	1.980
Rmerge	0.069	0.673
Rmeas	0.082	0.866
Rpim	0.043	0.533
Total number of observations	891144
Number of reflections	245600
<I/σ(I)>	11.8
Completeness [%]	98.7	89.9
Redundancy	3.6	2.5
CC(1/2)	0.998	0.542

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	6.2	293	11 % PEG 5000 MME, 150 mM Bis-Tris pH 6.2