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

Data quality metrics extracted from 4ldf.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": "fe468672e4bdd327058145a8c8b4a92a",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 37.892,
    "b": 44.642,
    "c": 59.537,
    "alpha": 90.0,
    "beta": 96.5,
    "gamma": 90.0
  },
  "wavelengths": [1.54178],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.000],
    "number_observations_unique": 13557,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.118
      },
      {
        "type": "I/SigI",
        "value": 7.300
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 3.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.030,2.000],
      "number_observations_unique": 671,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.756
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 3.300
        }
      ]
    },
    {
      "resolution_limits": [2.070,2.030],
      "number_observations_unique": 660,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.697
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.300
        }
      ]
    },
    {
      "resolution_limits": [2.110,2.070],
      "number_observations_unique": 696,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.603
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.400
        }
      ]
    },
    {
      "resolution_limits": [2.150,2.110],
      "number_observations_unique": 646,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.495
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.400
        }
      ]
    },
    {
      "resolution_limits": [2.200,2.150],
      "number_observations_unique": 675,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.469
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.400
        }
      ]
    },
    {
      "resolution_limits": [2.250,2.200],
      "number_observations_unique": 680,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.385
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.400
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.250],
      "number_observations_unique": 665,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.351
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.400
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.310],
      "number_observations_unique": 681,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.298
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.400
        }
      ]
    },
    {
      "resolution_limits": [2.440,2.370],
      "number_observations_unique": 662,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.263
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.400
        }
      ]
    },
    {
      "resolution_limits": [2.520,2.440],
      "number_observations_unique": 679,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.245
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.500
        }
      ]
    },
    {
      "resolution_limits": [2.610,2.520],
      "number_observations_unique": 664,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.231
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.400
        }
      ]
    },
    {
      "resolution_limits": [2.710,2.610],
      "number_observations_unique": 691,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.196
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.500
        }
      ]
    },
    {
      "resolution_limits": [2.840,2.710],
      "number_observations_unique": 673,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.156
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.500
        }
      ]
    },
    {
      "resolution_limits": [2.990,2.840],
      "number_observations_unique": 685,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.129
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.500
        }
      ]
    },
    {
      "resolution_limits": [3.170,2.990],
      "number_observations_unique": 676,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.500
        }
      ]
    },
    {
      "resolution_limits": [3.420,3.170],
      "number_observations_unique": 677,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.500
        }
      ]
    },
    {
      "resolution_limits": [3.760,3.420],
      "number_observations_unique": 690,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.500
        }
      ]
    },
    {
      "resolution_limits": [4.310,3.760],
      "number_observations_unique": 677,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.500
        }
      ]
    },
    {
      "resolution_limits": [5.430,4.310],
      "number_observations_unique": 703,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.500
        }
      ]
    },
    {
      "resolution_limits": [50.000,5.430],
      "number_observations_unique": 706,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 3.400
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.070
High resolution limit [Å]	2.000	5.430	2.030
R(merge)	0.1180	0.0520	0.6970
Completeness [%]	99.9	99.0	99.7
Multiplicity	3.4	3.4	3.3

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	5.430	0.0520	99.0	3.4
5.430	-	4.310	0.0490	100.0	3.5
4.310	-	3.760	0.0450	100.0	3.5
3.760	-	3.420	0.0560	100.0	3.5
3.420	-	3.170	0.0780	100.0	3.5
3.170	-	2.990	0.1010	100.0	3.5
2.990	-	2.840	0.1290	100.0	3.5
2.840	-	2.710	0.1560	100.0	3.5
2.710	-	2.610	0.1960	100.0	3.5
2.610	-	2.520	0.2310	100.0	3.4
2.520	-	2.440	0.2450	100.0	3.5
2.440	-	2.370	0.2630	100.0	3.4
2.370	-	2.310	0.2980	100.0	3.4
2.310	-	2.250	0.3510	99.8	3.4
2.250	-	2.200	0.3850	100.0	3.4
2.200	-	2.150	0.4690	99.9	3.4
2.150	-	2.110	0.4950	99.7	3.4
2.110	-	2.070	0.6030	99.7	3.4
2.070	-	2.030	0.6970	99.7	3.3
2.030	-	2.000	0.7560	99.4	3.3