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

Data quality metrics extracted from 4mev.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": "44207b4e50987c858e76feb0edab74e8",
  "space_group_name": "I 4 2 2",
  "unit_cell": {
    "a": 129.947,
    "b": 129.947,
    "c": 104.272,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [100.0,1.800],
    "number_observations_unique": 41044,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.085
      },
      {
        "type": "I/SigI",
        "value": 8.6
      },
      {
        "type": "Completeness",
        "value": 99.0
      },
      {
        "type": "Redundancy",
        "value": 4.9
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.830,1.800],
      "number_observations_unique": 2058,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.658
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 4.5
        }
      ]
    },
    {
      "resolution_limits": [1.860,1.830],
      "number_observations_unique": 2022,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.596
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 4.6
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.860],
      "number_observations_unique": 2037,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.485
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 4.7
        }
      ]
    },
    {
      "resolution_limits": [1.940,1.900],
      "number_observations_unique": 2064,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.398
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 4.7
        }
      ]
    },
    {
      "resolution_limits": [1.980,1.940],
      "number_observations_unique": 2032,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.356
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 4.8
        }
      ]
    },
    {
      "resolution_limits": [2.030,1.980],
      "number_observations_unique": 2054,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.298
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 4.8
        }
      ]
    },
    {
      "resolution_limits": [2.080,2.030],
      "number_observations_unique": 2046,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.279
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 4.8
        }
      ]
    },
    {
      "resolution_limits": [2.130,2.080],
      "number_observations_unique": 2055,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.229
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 4.9
        }
      ]
    },
    {
      "resolution_limits": [2.200,2.130],
      "number_observations_unique": 2035,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.205
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 4.9
        }
      ]
    },
    {
      "resolution_limits": [2.270,2.200],
      "number_observations_unique": 2052,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.197
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 4.9
        }
      ]
    },
    {
      "resolution_limits": [2.350,2.270],
      "number_observations_unique": 2060,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.164
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 5.0
        }
      ]
    },
    {
      "resolution_limits": [2.440,2.350],
      "number_observations_unique": 2036,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.137
        },
        {
          "type": "Completeness",
          "value": 99.6
        },
        {
          "type": "Redundancy",
          "value": 5.0
        }
      ]
    },
    {
      "resolution_limits": [2.550,2.440],
      "number_observations_unique": 2066,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.117
        },
        {
          "type": "Completeness",
          "value": 99.4
        },
        {
          "type": "Redundancy",
          "value": 5.0
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.550],
      "number_observations_unique": 2052,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.106
        },
        {
          "type": "Completeness",
          "value": 99.3
        },
        {
          "type": "Redundancy",
          "value": 5.1
        }
      ]
    },
    {
      "resolution_limits": [2.860,2.690],
      "number_observations_unique": 2056,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "Completeness",
          "value": 99.2
        },
        {
          "type": "Redundancy",
          "value": 5.1
        }
      ]
    },
    {
      "resolution_limits": [3.080,2.860],
      "number_observations_unique": 2058,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "Completeness",
          "value": 98.6
        },
        {
          "type": "Redundancy",
          "value": 5.1
        }
      ]
    },
    {
      "resolution_limits": [3.390,3.080],
      "number_observations_unique": 2053,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "Completeness",
          "value": 98.5
        },
        {
          "type": "Redundancy",
          "value": 5.1
        }
      ]
    },
    {
      "resolution_limits": [3.880,3.390],
      "number_observations_unique": 2054,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "Completeness",
          "value": 97.7
        },
        {
          "type": "Redundancy",
          "value": 5.1
        }
      ]
    },
    {
      "resolution_limits": [4.890,3.880],
      "number_observations_unique": 2061,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "Completeness",
          "value": 96.9
        },
        {
          "type": "Redundancy",
          "value": 5.1
        }
      ]
    },
    {
      "resolution_limits": [100.000,4.890],
      "number_observations_unique": 2093,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "Completeness",
          "value": 93.1
        },
        {
          "type": "Redundancy",
          "value": 5.0
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	100.000	100.000	1.860
High resolution limit [Å]	1.800	4.890	1.830
R(merge)	0.0850	0.0270	0.5960
Completeness [%]	99.0	93.1	100.0
Multiplicity	4.9	5.0	4.6

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
100.000	-	4.890	0.0270	93.1	5.0
4.890	-	3.880	0.0350	96.9	5.1
3.880	-	3.390	0.0480	97.7	5.1
3.390	-	3.080	0.0570	98.5	5.1
3.080	-	2.860	0.0730	98.6	5.1
2.860	-	2.690	0.0870	99.2	5.1
2.690	-	2.550	0.1060	99.3	5.1
2.550	-	2.440	0.1170	99.4	5.0
2.440	-	2.350	0.1370	99.6	5.0
2.350	-	2.270	0.1640	99.9	5.0
2.270	-	2.200	0.1970	99.7	4.9
2.200	-	2.130	0.2050	99.9	4.9
2.130	-	2.080	0.2290	99.9	4.9
2.080	-	2.030	0.2790	99.9	4.8
2.030	-	1.980	0.2980	100.0	4.8
1.980	-	1.940	0.3560	100.0	4.8
1.940	-	1.900	0.3980	100.0	4.7
1.900	-	1.860	0.4850	100.0	4.7
1.860	-	1.830	0.5960	100.0	4.6
1.830	-	1.800	0.6580	100.0	4.5