2V6F

Structure of Progesterone 5beta-Reductase from Digitalis Lanata

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	CCD
Detector	MARRESEARCH
Spacegroup name	P 43 21 2
Unit cell lengths	78.660, 78.660, 180.990
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.340 - 2.400
R-factor	0.21
Rwork	0.205
R-free	0.25100
Structure solution method	MAD
Starting model (for MR)	NONE
RMSD bond length	0.014
RMSD bond angle	1.432
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SOLVE
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.560
High resolution limit [Å]	2.400	2.400
Rmerge	0.060	0.600
Number of reflections	23196
<I/σ(I)>	33.7	5.6
Completeness [%]	99.9	100
Redundancy	18.9	14.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.6		1 MICROL OF PROTEIN SOLUTION WAS MIXED WITH 1 MICROL OF RESERVOIR SOLUTION (15 % PEG 4000, 0.1 M AMMONIUM ACETATE, 0.1 M SODIUM CITRATE, PH 5.6) AND THE DROPLET SUSPENDED OVER 700 ML OF RESERVOIR SOLUTION.