9G4C

25-phosphosteroid lyase + phosphate + desmost-1,4-diene-3-one

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X13
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X13
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-06-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.976
Spacegroup name	P 21 21 2
Unit cell lengths	143.260, 155.480, 96.720
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.740 - 2.500
R-factor	0.2397
Rwork	0.237
R-free	0.28960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.520
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.600
High resolution limit [Å]	2.500	12.000	2.500
Rmerge	0.141	0.048	2.066
Rmeas	0.154	0.053	2.250
Number of reflections	75165	763	8217
<I/σ(I)>	7.47
Completeness [%]	99.7
Redundancy	6.2
CC(1/2)	0.997	0.998	0.624

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	PEG 500 MME, PEG 20000, imidazole/MES pH 6.5, MgCl2, CaCl2