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

Data quality metrics extracted from 4me3.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": "565ddd114008e04ca61c13110f0a1834",
  "space_group_name": "P 61",
  "unit_cell": {
    "a": 93.460,
    "b": 93.460,
    "c": 56.231,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.90000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30.0,1.794],
    "number_observations_unique": 26333,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.072
      },
      {
        "type": "I/SigI",
        "value": 13.2
      },
      {
        "type": "Completeness",
        "value": 100.0
      },
      {
        "type": "Redundancy",
        "value": 12.4
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.830,1.794],
      "number_observations_unique": 1334,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.540
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 12.4
        }
      ]
    },
    {
      "resolution_limits": [1.860,1.830],
      "number_observations_unique": 1288,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.429
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 12.4
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.860],
      "number_observations_unique": 1307,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.367
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 12.4
        }
      ]
    },
    {
      "resolution_limits": [1.940,1.900],
      "number_observations_unique": 1307,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.301
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 12.4
        }
      ]
    },
    {
      "resolution_limits": [1.980,1.940],
      "number_observations_unique": 1303,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.235
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 12.5
        }
      ]
    },
    {
      "resolution_limits": [2.030,1.980],
      "number_observations_unique": 1298,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.180
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 12.4
        }
      ]
    },
    {
      "resolution_limits": [2.080,2.030],
      "number_observations_unique": 1321,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.173
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 12.5
        }
      ]
    },
    {
      "resolution_limits": [2.130,2.080],
      "number_observations_unique": 1303,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.140
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 12.4
        }
      ]
    },
    {
      "resolution_limits": [2.200,2.130],
      "number_observations_unique": 1334,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.120
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 12.5
        }
      ]
    },
    {
      "resolution_limits": [2.270,2.200],
      "number_observations_unique": 1286,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.117
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 12.5
        }
      ]
    },
    {
      "resolution_limits": [2.350,2.270],
      "number_observations_unique": 1323,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.104
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 12.4
        }
      ]
    },
    {
      "resolution_limits": [2.440,2.350],
      "number_observations_unique": 1312,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 12.5
        }
      ]
    },
    {
      "resolution_limits": [2.550,2.440],
      "number_observations_unique": 1302,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.090
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 12.3
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.550],
      "number_observations_unique": 1316,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.090
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 12.4
        }
      ]
    },
    {
      "resolution_limits": [2.860,2.690],
      "number_observations_unique": 1324,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 12.3
        }
      ]
    },
    {
      "resolution_limits": [3.080,2.860],
      "number_observations_unique": 1308,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 12.3
        }
      ]
    },
    {
      "resolution_limits": [3.390,3.080],
      "number_observations_unique": 1334,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 12.1
        }
      ]
    },
    {
      "resolution_limits": [3.880,3.390],
      "number_observations_unique": 1324,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 12.3
        }
      ]
    },
    {
      "resolution_limits": [4.880,3.880],
      "number_observations_unique": 1335,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 12.2
        }
      ]
    },
    {
      "resolution_limits": [30.000,4.880],
      "number_observations_unique": 1374,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 11.8
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	30.000	30.000	1.860
High resolution limit [Å]	1.794	4.880	1.830
R(merge)	0.0720	0.0410	0.4290
Completeness [%]	100.0	99.9	100.0
Multiplicity	12.4	11.8	12.4

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
30.000	-	4.880	0.0410	99.9	11.8
4.880	-	3.880	0.0470	100.0	12.2
3.880	-	3.390	0.0600	100.0	12.3
3.390	-	3.080	0.0720	100.0	12.1
3.080	-	2.860	0.0820	100.0	12.3
2.860	-	2.690	0.0910	100.0	12.3
2.690	-	2.550	0.0900	100.0	12.4
2.550	-	2.440	0.0900	100.0	12.3
2.440	-	2.350	0.0960	100.0	12.5
2.350	-	2.270	0.1040	100.0	12.4
2.270	-	2.200	0.1170	100.0	12.5
2.200	-	2.130	0.1200	100.0	12.5
2.130	-	2.080	0.1400	100.0	12.4
2.080	-	2.030	0.1730	100.0	12.5
2.030	-	1.980	0.1800	100.0	12.4
1.980	-	1.940	0.2350	100.0	12.5
1.940	-	1.900	0.3010	100.0	12.4
1.900	-	1.860	0.3670	100.0	12.4
1.860	-	1.830	0.4290	100.0	12.4
1.830	-	1.794	0.5400	100.0	12.4