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

Data quality metrics extracted from 4k8c.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": "3ce29b71bae2219fbd024136936157b1",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 51.399,
    "b": 80.847,
    "c": 83.499,
    "alpha": 90.00,
    "beta": 98.48,
    "gamma": 90.00
  },
  "wavelengths": [1.07500],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.510],
    "number_observations_unique": 100789,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.068
      },
      {
        "type": "I/SigI",
        "value": 10.400
      },
      {
        "type": "Completeness",
        "value": 95.100
      },
      {
        "type": "Redundancy",
        "value": 3.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.540,1.510],
      "number_observations_unique": 5250,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.328
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.500
        }
      ]
    },
    {
      "resolution_limits": [1.560,1.540],
      "number_observations_unique": 5247,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.281
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.600
        }
      ]
    },
    {
      "resolution_limits": [1.590,1.560],
      "number_observations_unique": 5312,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.250
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [1.630,1.590],
      "number_observations_unique": 5251,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.220
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [1.660,1.630],
      "number_observations_unique": 5296,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.199
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [1.700,1.660],
      "number_observations_unique": 5261,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.180
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [1.740,1.700],
      "number_observations_unique": 5295,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.159
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [1.790,1.740],
      "number_observations_unique": 5274,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.140
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [1.840,1.790],
      "number_observations_unique": 5313,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.125
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.840],
      "number_observations_unique": 5064,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.116
        },
        {
          "type": "Completeness",
          "value": 96.100
        },
        {
          "type": "Redundancy",
          "value": 3.600
        }
      ]
    },
    {
      "resolution_limits": [1.970,1.900],
      "number_observations_unique": 4214,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.106
        },
        {
          "type": "Completeness",
          "value": 79.600
        },
        {
          "type": "Redundancy",
          "value": 3.100
        }
      ]
    },
    {
      "resolution_limits": [2.050,1.970],
      "number_observations_unique": 5265,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.089
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [2.140,2.050],
      "number_observations_unique": 5317,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [2.260,2.140],
      "number_observations_unique": 4034,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.076
        },
        {
          "type": "Completeness",
          "value": 76.400
        },
        {
          "type": "Redundancy",
          "value": 3.600
        }
      ]
    },
    {
      "resolution_limits": [2.400,2.260],
      "number_observations_unique": 4643,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "Completeness",
          "value": 87.700
        },
        {
          "type": "Redundancy",
          "value": 3.600
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.400],
      "number_observations_unique": 5298,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [2.840,2.580],
      "number_observations_unique": 5278,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [3.250,2.840],
      "number_observations_unique": 5166,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "Completeness",
          "value": 97.200
        },
        {
          "type": "Redundancy",
          "value": 3.500
        }
      ]
    },
    {
      "resolution_limits": [4.100,3.250],
      "number_observations_unique": 3989,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "Completeness",
          "value": 74.800
        },
        {
          "type": "Redundancy",
          "value": 3.200
        }
      ]
    },
    {
      "resolution_limits": [50.000,4.100],
      "number_observations_unique": 5022,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "Completeness",
          "value": 92.300
        },
        {
          "type": "Redundancy",
          "value": 3.300
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	1.560
High resolution limit [Å]	1.510	4.100	1.540
R(merge)	0.0680	0.0520	0.2810
Completeness [%]	95.1	92.3	99.9
Multiplicity	3.6	3.3	3.6

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	4.100	0.0520	92.3	3.3
4.100	-	3.250	0.0510	74.8	3.2
3.250	-	2.840	0.0550	97.2	3.5
2.840	-	2.580	0.0600	99.4	3.7
2.580	-	2.400	0.0640	99.7	3.7
2.400	-	2.260	0.0680	87.7	3.6
2.260	-	2.140	0.0760	76.4	3.6
2.140	-	2.050	0.0780	100.0	3.7
2.050	-	1.970	0.0890	99.9	3.7
1.970	-	1.900	0.1060	79.6	3.1
1.900	-	1.840	0.1160	96.1	3.6
1.840	-	1.790	0.1250	100.0	3.7
1.790	-	1.740	0.1400	100.0	3.7
1.740	-	1.700	0.1590	100.0	3.7
1.700	-	1.660	0.1800	100.0	3.7
1.660	-	1.630	0.1990	100.0	3.7
1.630	-	1.590	0.2200	100.0	3.7
1.590	-	1.560	0.2500	100.0	3.7
1.560	-	1.540	0.2810	99.9	3.6
1.540	-	1.510	0.3280	99.8	3.5