Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 3iu7.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data

{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "dfa6d534c94b7841402c3e61d7d588aa",
  "space_group_name": "P 63",
  "unit_cell": {
    "a": 106.412,
    "b": 106.412,
    "c": 50.422,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.400],
    "number_observations_unique": 64180,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.045
      },
      {
        "type": "I/SigI",
        "value": 9.400
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 10.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.42,1.40],
      "number_observations_unique": 3171,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.215
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 8.30
        }
      ]
    },
    {
      "resolution_limits": [1.45,1.42],
      "number_observations_unique": 3191,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.184
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 9.80
        }
      ]
    },
    {
      "resolution_limits": [1.48,1.45],
      "number_observations_unique": 3201,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.160
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 10.20
        }
      ]
    },
    {
      "resolution_limits": [1.51,1.48],
      "number_observations_unique": 3192,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.149
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 10.30
        }
      ]
    },
    {
      "resolution_limits": [1.54,1.51],
      "number_observations_unique": 3193,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.126
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 10.30
        }
      ]
    },
    {
      "resolution_limits": [1.58,1.54],
      "number_observations_unique": 3190,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.114
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 10.30
        }
      ]
    },
    {
      "resolution_limits": [1.62,1.58],
      "number_observations_unique": 3207,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.103
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 10.30
        }
      ]
    },
    {
      "resolution_limits": [1.66,1.62],
      "number_observations_unique": 3193,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 10.30
        }
      ]
    },
    {
      "resolution_limits": [1.71,1.66],
      "number_observations_unique": 3208,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 10.30
        }
      ]
    },
    {
      "resolution_limits": [1.76,1.71],
      "number_observations_unique": 3185,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 10.30
        }
      ]
    },
    {
      "resolution_limits": [1.83,1.76],
      "number_observations_unique": 3197,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 10.30
        }
      ]
    },
    {
      "resolution_limits": [1.90,1.83],
      "number_observations_unique": 3224,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 10.30
        }
      ]
    },
    {
      "resolution_limits": [1.99,1.90],
      "number_observations_unique": 3192,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 10.30
        }
      ]
    },
    {
      "resolution_limits": [2.09,1.99],
      "number_observations_unique": 3215,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 10.40
        }
      ]
    },
    {
      "resolution_limits": [2.22,2.09],
      "number_observations_unique": 3216,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 10.30
        }
      ]
    },
    {
      "resolution_limits": [2.39,2.22],
      "number_observations_unique": 3209,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 10.00
        }
      ]
    },
    {
      "resolution_limits": [2.63,2.39],
      "number_observations_unique": 3211,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 10.20
        }
      ]
    },
    {
      "resolution_limits": [3.02,2.63],
      "number_observations_unique": 3250,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 9.60
        }
      ]
    },
    {
      "resolution_limits": [3.80,3.02],
      "number_observations_unique": 3250,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "Completeness",
          "value": 99.70
        },
        {
          "type": "Redundancy",
          "value": 7.60
        }
      ]
    },
    {
      "resolution_limits": [50.00,3.80],
      "number_observations_unique": 3285,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "Completeness",
          "value": 98.80
        },
        {
          "type": "Redundancy",
          "value": 10.60
        }
      ]
    }
  ]

}

Table 1 generated from MXLIMS-JSON (via JavaScript):

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	1.450
High resolution limit [Å]	1.400	3.800	1.420
R(merge)	0.0450	0.0240	0.1840
Completeness [%]	99.9	98.8	100.0
Multiplicity	10.0	10.6	9.8

Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	3.800	0.0240	98.8	10.6
3.800	-	3.020	0.0300	99.7	7.6
3.020	-	2.630	0.0360	100.0	9.6
2.630	-	2.390	0.0370	100.0	10.2
2.390	-	2.220	0.0600	100.0	10.0
2.220	-	2.090	0.0410	100.0	10.3
2.090	-	1.990	0.0450	100.0	10.4
1.990	-	1.900	0.0700	100.0	10.3
1.900	-	1.830	0.0670	100.0	10.3
1.830	-	1.760	0.0690	100.0	10.3
1.760	-	1.710	0.0750	100.0	10.3
1.710	-	1.660	0.0810	100.0	10.3
1.660	-	1.620	0.0920	100.0	10.3
1.620	-	1.580	0.1030	100.0	10.3
1.580	-	1.540	0.1140	100.0	10.3
1.540	-	1.510	0.1260	100.0	10.3
1.510	-	1.480	0.1490	100.0	10.3
1.480	-	1.450	0.1600	100.0	10.2
1.450	-	1.420	0.1840	100.0	9.8
1.420	-	1.400	0.2150	100.0	8.3