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

Data quality metrics extracted from 3l6q.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": "a0e402203d687b89157eaf606b3481dd",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 71.089,
    "b": 83.078,
    "c": 131.248,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97899],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.800],
    "number_observations_unique": 41916,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.101
      },
      {
        "type": "I/SigI",
        "value": 7.200
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 7.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.83,1.80],
      "number_observations_unique": 4103,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.744
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.00
        }
      ]
    },
    {
      "resolution_limits": [1.86,1.83],
      "number_observations_unique": 4108,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.626
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.40
        }
      ]
    },
    {
      "resolution_limits": [1.90,1.86],
      "number_observations_unique": 4116,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.532
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.40
        }
      ]
    },
    {
      "resolution_limits": [1.94,1.90],
      "number_observations_unique": 4151,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.444
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.40
        }
      ]
    },
    {
      "resolution_limits": [1.98,1.94],
      "number_observations_unique": 4077,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.376
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.40
        }
      ]
    },
    {
      "resolution_limits": [2.03,1.98],
      "number_observations_unique": 4110,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.311
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.50
        }
      ]
    },
    {
      "resolution_limits": [2.08,2.03],
      "number_observations_unique": 4129,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.273
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.50
        }
      ]
    },
    {
      "resolution_limits": [2.13,2.08],
      "number_observations_unique": 4141,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.236
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.50
        }
      ]
    },
    {
      "resolution_limits": [2.20,2.13],
      "number_observations_unique": 4115,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.218
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.50
        }
      ]
    },
    {
      "resolution_limits": [2.27,2.20],
      "number_observations_unique": 4146,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.203
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.50
        }
      ]
    },
    {
      "resolution_limits": [2.35,2.27],
      "number_observations_unique": 4136,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.182
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.50
        }
      ]
    },
    {
      "resolution_limits": [2.44,2.35],
      "number_observations_unique": 4141,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.172
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.50
        }
      ]
    },
    {
      "resolution_limits": [2.55,2.44],
      "number_observations_unique": 4155,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.157
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.50
        }
      ]
    },
    {
      "resolution_limits": [2.69,2.55],
      "number_observations_unique": 4138,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.142
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.50
        }
      ]
    },
    {
      "resolution_limits": [2.86,2.69],
      "number_observations_unique": 4187,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.130
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.50
        }
      ]
    },
    {
      "resolution_limits": [3.08,2.86],
      "number_observations_unique": 4161,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.119
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.40
        }
      ]
    },
    {
      "resolution_limits": [3.39,3.08],
      "number_observations_unique": 4193,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.110
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.40
        }
      ]
    },
    {
      "resolution_limits": [3.88,3.39],
      "number_observations_unique": 4187,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.40
        }
      ]
    },
    {
      "resolution_limits": [4.88,3.88],
      "number_observations_unique": 4252,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.20
        }
      ]
    },
    {
      "resolution_limits": [50.00,4.88],
      "number_observations_unique": 4366,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "Completeness",
          "value": 99.00
        },
        {
          "type": "Redundancy",
          "value": 7.10
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	1.860
High resolution limit [Å]	1.800	4.880	1.830
R(merge)	0.1010	0.0520	0.6260
Completeness [%]	99.9	99.0	100.0
Multiplicity	7.4	7.1	7.4

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	4.880	0.0520	99.0	7.1
4.880	-	3.880	0.0780	100.0	7.2
3.880	-	3.390	0.1010	100.0	7.4
3.390	-	3.080	0.1100	100.0	7.4
3.080	-	2.860	0.1190	100.0	7.4
2.860	-	2.690	0.1300	100.0	7.5
2.690	-	2.550	0.1420	100.0	7.5
2.550	-	2.440	0.1570	100.0	7.5
2.440	-	2.350	0.1720	100.0	7.5
2.350	-	2.270	0.1820	100.0	7.5
2.270	-	2.200	0.2030	100.0	7.5
2.200	-	2.130	0.2180	100.0	7.5
2.130	-	2.080	0.2360	100.0	7.5
2.080	-	2.030	0.2730	100.0	7.5
2.030	-	1.980	0.3110	100.0	7.5
1.980	-	1.940	0.3760	100.0	7.4
1.940	-	1.900	0.4440	100.0	7.4
1.900	-	1.860	0.5320	100.0	7.4
1.860	-	1.830	0.6260	100.0	7.4
1.830	-	1.800	0.7440	100.0	7.0