3PHO

Crystal structure of S64-4 in complex with PSBP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-002
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2009-10-26
Detector	RIGAKU RAXIS
Wavelength(s)	1.54
Spacegroup name	P 63
Unit cell lengths	163.360, 163.360, 43.040
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.960 - 2.600
R-factor	0.222
Rwork	0.219
R-free	0.27500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.436
Data reduction software	CrystalClear
Data scaling software	d*TREK (9.7 W8RSSI)
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.960	19.960	2.690
High resolution limit [Å]	2.600	5.570	2.600
Rmerge	0.076	0.042	0.284
Number of reflections	19592
<I/σ(I)>	11.7	22.2	3.1
Completeness [%]	95.2	100	89.1
Redundancy	3.72	4.99	2.87

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	HANGING DROP	5.6	289	Sodium citrate tribasic dihydrate, 2-propanol, PEG 4000, pH 5.6, HANGING DROP, temperature 289K