6BSL

BMP1 complexed with a reverse hydroxymate - compound 22

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	93
Detector technology	CCD
Collection date	2014-07-02
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	90.554, 124.441, 43.639
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.230 - 1.450
R-factor	0.1933
Rwork	0.193
R-free	0.20930
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.265
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	10.000	1.440
High resolution limit [Å]	1.390	2.990	1.390
Rmerge	0.087	0.055	0.742
Rmeas	0.096	0.060	0.836
Rpim	0.040	0.025	0.377
Total number of observations	569302
Number of reflections	99850	10474	9690
<I/σ(I)>	9.5
Completeness [%]	99.8	99.6	98.3
Redundancy	5.7	5.7	4.7
CC(1/2)		0.996	0.684

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	8-12% PEG3350, 150-200 KSCN, 10mM spermadine