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

Data quality metrics extracted from 4mr7.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": "c1802d80b27c398729803a3568997471",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 69.67,
    "b": 113.21,
    "c": 73.46,
    "alpha": 90.00,
    "beta": 97.11,
    "gamma": 90.00
  },
  "wavelengths": [0.97918],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [100.0,2.150],
    "number_observations_unique": 57756,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.042
      },
      {
        "type": "I/SigI",
        "value": 14.8
      },
      {
        "type": "Completeness",
        "value": 94.3
      },
      {
        "type": "Redundancy",
        "value": 3.2
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.190,2.150],
      "number_observations_unique": 1777,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.393
        },
        {
          "type": "Completeness",
          "value": 58.9
        },
        {
          "type": "Redundancy",
          "value": 2.1
        }
      ]
    },
    {
      "resolution_limits": [2.230,2.190],
      "number_observations_unique": 2143,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.368
        },
        {
          "type": "Completeness",
          "value": 69.4
        },
        {
          "type": "Redundancy",
          "value": 2.2
        }
      ]
    },
    {
      "resolution_limits": [2.270,2.230],
      "number_observations_unique": 2404,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.375
        },
        {
          "type": "Completeness",
          "value": 79.4
        },
        {
          "type": "Redundancy",
          "value": 2.4
        }
      ]
    },
    {
      "resolution_limits": [2.320,2.270],
      "number_observations_unique": 2727,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.356
        },
        {
          "type": "Completeness",
          "value": 89.5
        },
        {
          "type": "Redundancy",
          "value": 2.6
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.320],
      "number_observations_unique": 2941,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.297
        },
        {
          "type": "Completeness",
          "value": 96.0
        },
        {
          "type": "Redundancy",
          "value": 2.8
        }
      ]
    },
    {
      "resolution_limits": [2.420,2.370],
      "number_observations_unique": 3006,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.267
        },
        {
          "type": "Completeness",
          "value": 99.0
        },
        {
          "type": "Redundancy",
          "value": 3.1
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.420],
      "number_observations_unique": 3047,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.234
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 3.3
        }
      ]
    },
    {
      "resolution_limits": [2.550,2.480],
      "number_observations_unique": 3069,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.190
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 3.4
        }
      ]
    },
    {
      "resolution_limits": [2.620,2.550],
      "number_observations_unique": 3042,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.146
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 3.4
        }
      ]
    },
    {
      "resolution_limits": [2.710,2.620],
      "number_observations_unique": 3051,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.117
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 3.4
        }
      ]
    },
    {
      "resolution_limits": [2.810,2.710],
      "number_observations_unique": 3060,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 3.4
        }
      ]
    },
    {
      "resolution_limits": [2.920,2.810],
      "number_observations_unique": 3037,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 3.4
        }
      ]
    },
    {
      "resolution_limits": [3.050,2.920],
      "number_observations_unique": 3079,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 3.4
        }
      ]
    },
    {
      "resolution_limits": [3.210,3.050],
      "number_observations_unique": 3043,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 3.4
        }
      ]
    },
    {
      "resolution_limits": [3.410,3.210],
      "number_observations_unique": 3053,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 3.4
        }
      ]
    },
    {
      "resolution_limits": [3.680,3.410],
      "number_observations_unique": 3085,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 3.4
        }
      ]
    },
    {
      "resolution_limits": [4.050,3.680],
      "number_observations_unique": 3033,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 3.4
        }
      ]
    },
    {
      "resolution_limits": [4.630,4.050],
      "number_observations_unique": 3090,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "Completeness",
          "value": 99.5
        },
        {
          "type": "Redundancy",
          "value": 3.4
        }
      ]
    },
    {
      "resolution_limits": [5.840,4.630],
      "number_observations_unique": 3046,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "Completeness",
          "value": 99.0
        },
        {
          "type": "Redundancy",
          "value": 3.3
        }
      ]
    },
    {
      "resolution_limits": [100.000,5.840],
      "number_observations_unique": 3023,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "Completeness",
          "value": 96.1
        },
        {
          "type": "Redundancy",
          "value": 3.4
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	100.000	100.000	2.230
High resolution limit [Å]	2.150	5.840	2.190
R(merge)	0.0420	0.0240	0.3680
Completeness [%]	94.3	96.1	69.4
Multiplicity	3.2	3.4	2.2

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
100.000	-	5.840	0.0240	96.1	3.4
5.840	-	4.630	0.0290	99.0	3.3
4.630	-	4.050	0.0380	99.5	3.4
4.050	-	3.680	0.0390	99.7	3.4
3.680	-	3.410	0.0360	99.9	3.4
3.410	-	3.210	0.0380	99.8	3.4
3.210	-	3.050	0.0480	100.0	3.4
3.050	-	2.920	0.0580	100.0	3.4
2.920	-	2.810	0.0740	100.0	3.4
2.810	-	2.710	0.0940	100.0	3.4
2.710	-	2.620	0.1170	100.0	3.4
2.620	-	2.550	0.1460	100.0	3.4
2.550	-	2.480	0.1900	100.0	3.4
2.480	-	2.420	0.2340	99.8	3.3
2.420	-	2.370	0.2670	99.0	3.1
2.370	-	2.320	0.2970	96.0	2.8
2.320	-	2.270	0.3560	89.5	2.6
2.270	-	2.230	0.3750	79.4	2.4
2.230	-	2.190	0.3680	69.4	2.2
2.190	-	2.150	0.3930	58.9	2.1