5NOZ

Structure of cyclophilin A in complex with 3,4-diaminobenzohydrazide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-02-02
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97000
Spacegroup name	P 21 21 21
Unit cell lengths	42.690, 54.490, 86.820
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.950 - 1.610
R-factor	0.18975
Rwork	0.188
R-free	0.21609
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lud
RMSD bond length	0.022
RMSD bond angle	1.991
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.310	1.650
High resolution limit [Å]	1.610	1.610
Rmerge	0.080	0.710
Number of reflections	26129	1868
<I/σ(I)>	13.2	2.3
Completeness [%]	97.3	95.8
Redundancy	6.3	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	279.15	PEG 8000, Tris-HCl