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

Data quality metrics extracted from 4k2k.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": "212eb50062f6d24a3dc570064126ec4a",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 31.155,
    "b": 60.004,
    "c": 38.879,
    "alpha": 90.00,
    "beta": 95.06,
    "gamma": 90.00
  },
  "wavelengths": [1.10000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,1.650],
    "number_observations_unique": 17188,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.042
      },
      {
        "type": "I/SigI",
        "value": 16.6
      },
      {
        "type": "Completeness",
        "value": 99.9
      },
      {
        "type": "Redundancy",
        "value": 6.4
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.680,1.650],
      "number_observations_unique": 836,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.135
        },
        {
          "type": "Completeness",
          "value": 99.4
        },
        {
          "type": "Redundancy",
          "value": 5.8
        }
      ]
    },
    {
      "resolution_limits": [1.710,1.680],
      "number_observations_unique": 844,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.124
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 5.8
        }
      ]
    },
    {
      "resolution_limits": [1.740,1.710],
      "number_observations_unique": 882,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.121
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 6.4
        }
      ]
    },
    {
      "resolution_limits": [1.780,1.740],
      "number_observations_unique": 846,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 6.5
        }
      ]
    },
    {
      "resolution_limits": [1.820,1.780],
      "number_observations_unique": 854,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 6.4
        }
      ]
    },
    {
      "resolution_limits": [1.860,1.820],
      "number_observations_unique": 858,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 6.0
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.860],
      "number_observations_unique": 846,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 6.4
        }
      ]
    },
    {
      "resolution_limits": [1.960,1.900],
      "number_observations_unique": 870,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 6.4
        }
      ]
    },
    {
      "resolution_limits": [2.010,1.960],
      "number_observations_unique": 855,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 6.2
        }
      ]
    },
    {
      "resolution_limits": [2.080,2.010],
      "number_observations_unique": 863,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 6.7
        }
      ]
    },
    {
      "resolution_limits": [2.150,2.080],
      "number_observations_unique": 848,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 6.6
        }
      ]
    },
    {
      "resolution_limits": [2.240,2.150],
      "number_observations_unique": 855,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 6.2
        }
      ]
    },
    {
      "resolution_limits": [2.340,2.240],
      "number_observations_unique": 858,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 6.5
        }
      ]
    },
    {
      "resolution_limits": [2.460,2.340],
      "number_observations_unique": 864,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 6.3
        }
      ]
    },
    {
      "resolution_limits": [2.620,2.460],
      "number_observations_unique": 873,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 6.6
        }
      ]
    },
    {
      "resolution_limits": [2.820,2.620],
      "number_observations_unique": 862,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 6.5
        }
      ]
    },
    {
      "resolution_limits": [3.110,2.820],
      "number_observations_unique": 863,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 6.4
        }
      ]
    },
    {
      "resolution_limits": [3.550,3.110],
      "number_observations_unique": 856,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 6.4
        }
      ]
    },
    {
      "resolution_limits": [4.480,3.550],
      "number_observations_unique": 866,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "Completeness",
          "value": 99.2
        },
        {
          "type": "Redundancy",
          "value": 6.4
        }
      ]
    },
    {
      "resolution_limits": [50.000,4.480],
      "number_observations_unique": 889,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "Completeness",
          "value": 99.2
        },
        {
          "type": "Redundancy",
          "value": 6.4
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	1.710
High resolution limit [Å]	1.650	4.480	1.680
R(merge)	0.0420	0.0380	0.1240
Completeness [%]	99.9	99.2	99.8
Multiplicity	6.4	6.4	5.8

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	4.480	0.0380	99.2	6.4
4.480	-	3.550	0.0360	99.2	6.4
3.550	-	3.110	0.0370	99.9	6.4
3.110	-	2.820	0.0380	99.8	6.4
2.820	-	2.620	0.0420	100.0	6.5
2.620	-	2.460	0.0410	100.0	6.6
2.460	-	2.340	0.0470	100.0	6.3
2.340	-	2.240	0.0510	100.0	6.5
2.240	-	2.150	0.0510	100.0	6.2
2.150	-	2.080	0.0580	100.0	6.6
2.080	-	2.010	0.0610	100.0	6.7
2.010	-	1.960	0.0680	100.0	6.2
1.960	-	1.900	0.0710	100.0	6.4
1.900	-	1.860	0.0800	100.0	6.4
1.860	-	1.820	0.0870	100.0	6.0
1.820	-	1.780	0.0940	100.0	6.4
1.780	-	1.740	0.1020	100.0	6.5
1.740	-	1.710	0.1210	100.0	6.4
1.710	-	1.680	0.1240	99.8	5.8
1.680	-	1.650	0.1350	99.4	5.8