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

Data quality metrics extracted from 3me1.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": "6fa85ce86c12d47607cf4e3856489e57",
  "space_group_name": "P 31",
  "unit_cell": {
    "a": 103.197,
    "b": 103.197,
    "c": 141.498,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,3.850],
    "number_observations_unique": 15450,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.067
      },
      {
        "type": "I/SigI",
        "value": 10.900
      },
      {
        "type": "Completeness",
        "value": 97.700
      },
      {
        "type": "Redundancy",
        "value": 10.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.92,3.85],
      "number_observations_unique": 624,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.582
        },
        {
          "type": "Completeness",
          "value": 81.40
        },
        {
          "type": "Redundancy",
          "value": 7.00
        }
      ]
    },
    {
      "resolution_limits": [3.99,3.92],
      "number_observations_unique": 726,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.742
        },
        {
          "type": "Completeness",
          "value": 88.50
        },
        {
          "type": "Redundancy",
          "value": 7.50
        }
      ]
    },
    {
      "resolution_limits": [4.06,3.99],
      "number_observations_unique": 751,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.520
        },
        {
          "type": "Completeness",
          "value": 95.50
        },
        {
          "type": "Redundancy",
          "value": 8.30
        }
      ]
    },
    {
      "resolution_limits": [4.15,4.06],
      "number_observations_unique": 763,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.497
        },
        {
          "type": "Completeness",
          "value": 97.60
        },
        {
          "type": "Redundancy",
          "value": 9.10
        }
      ]
    },
    {
      "resolution_limits": [4.24,4.15],
      "number_observations_unique": 785,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.390
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 9.70
        }
      ]
    },
    {
      "resolution_limits": [4.34,4.24],
      "number_observations_unique": 768,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.314
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 10.40
        }
      ]
    },
    {
      "resolution_limits": [4.44,4.34],
      "number_observations_unique": 835,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.319
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 10.90
        }
      ]
    },
    {
      "resolution_limits": [4.56,4.44],
      "number_observations_unique": 780,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.215
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 11.30
        }
      ]
    },
    {
      "resolution_limits": [4.70,4.56],
      "number_observations_unique": 790,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.180
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 11.50
        }
      ]
    },
    {
      "resolution_limits": [4.85,4.70],
      "number_observations_unique": 791,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.164
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 11.60
        }
      ]
    },
    {
      "resolution_limits": [5.02,4.85],
      "number_observations_unique": 776,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.139
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 11.60
        }
      ]
    },
    {
      "resolution_limits": [5.22,5.02],
      "number_observations_unique": 798,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.148
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 11.70
        }
      ]
    },
    {
      "resolution_limits": [5.46,5.22],
      "number_observations_unique": 804,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.135
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 11.70
        }
      ]
    },
    {
      "resolution_limits": [5.75,5.46],
      "number_observations_unique": 785,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.113
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 11.60
        }
      ]
    },
    {
      "resolution_limits": [6.11,5.75],
      "number_observations_unique": 784,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.115
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 11.60
        }
      ]
    },
    {
      "resolution_limits": [6.58,6.11],
      "number_observations_unique": 776,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.104
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 11.60
        }
      ]
    },
    {
      "resolution_limits": [7.24,6.58],
      "number_observations_unique": 799,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 11.60
        }
      ]
    },
    {
      "resolution_limits": [8.28,7.24],
      "number_observations_unique": 794,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 11.50
        }
      ]
    },
    {
      "resolution_limits": [10.42,8.28],
      "number_observations_unique": 802,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 11.20
        }
      ]
    },
    {
      "resolution_limits": [50.00,10.42],
      "number_observations_unique": 719,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "Completeness",
          "value": 90.90
        },
        {
          "type": "Redundancy",
          "value": 10.90
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	3.990
High resolution limit [Å]	3.850	10.420	3.920
R(merge)	0.0670	0.0320	0.7420
Completeness [%]	97.7	90.9	88.5
Multiplicity	10.7	10.9	7.5

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	10.420	0.0320	90.9	10.9
10.420	-	8.280	0.0380	100.0	11.2
8.280	-	7.240	0.0540	99.9	11.5
7.240	-	6.580	0.0810	100.0	11.6
6.580	-	6.110	0.1040	100.0	11.6
6.110	-	5.750	0.1150	100.0	11.6
5.750	-	5.460	0.1130	100.0	11.6
5.460	-	5.220	0.1350	99.9	11.7
5.220	-	5.020	0.1480	100.0	11.7
5.020	-	4.850	0.1390	100.0	11.6
4.850	-	4.700	0.1640	100.0	11.6
4.700	-	4.560	0.1800	100.0	11.5
4.560	-	4.440	0.2150	100.0	11.3
4.440	-	4.340	0.3190	100.0	10.9
4.340	-	4.240	0.3140	99.9	10.4
4.240	-	4.150	0.3900	100.0	9.7
4.150	-	4.060	0.4970	97.6	9.1
4.060	-	3.990	0.5200	95.5	8.3
3.990	-	3.920	0.7420	88.5	7.5
3.920	-	3.850	0.5820	81.4	7.0