4QNR

CRYSTAL STRUCTURE OF PSPF(1-265) E108Q MUTANT bound to ATP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-08-11
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9794
Spacegroup name	P 65
Unit cell lengths	113.555, 113.555, 39.510
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.389 - 1.539
R-factor	0.1489
Rwork	0.147
R-free	0.17850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bjw
RMSD bond length	0.004
RMSD bond angle	1.014
Data reduction software	xia2
Data scaling software	SCALA
Phasing software	PHASER (2.5.2)
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.400	4.560	1.630
High resolution limit [Å]	1.539	3.250	1.540
Rmerge	0.047	0.033	0.645
Number of reflections	43434	5733	13488
<I/σ(I)>	23.88	41.66	2.51
Completeness [%]	99.8	99.9	98.8
Redundancy	9.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	292	100mM Bis-Tris pH 8.0, 12-16% MPD, 2M Ammonium formate , VAPOR DIFFUSION, SITTING DROP, temperature 292K