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

Data quality metrics extracted from 6mb6.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": "eed8ba047dce113c9fa480b9a174049d",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 83.797,
    "b": 80.741,
    "c": 103.546,
    "alpha": 90.00,
    "beta": 108.42,
    "gamma": 90.00
  },
  "wavelengths": [1.54000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.000,2.250],
    "number_observations": 167223,
    "number_observations_unique": 58550,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.099
      },
      {
        "type": "I/SigI",
        "value": 10.600
      },
      {
        "type": "Completeness",
        "value": 93.700
      },
      {
        "type": "Redundancy",
        "value": 2.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.330,2.250],
      "number_observations_unique": 5623,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.671
        },
        {
          "type": "Completeness",
          "value": 90.600
        },
        {
          "type": "Redundancy",
          "value": 2.600
        }
      ]
    },
    {
      "resolution_limits": [2.420,2.330],
      "number_observations_unique": 5752,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.528
        },
        {
          "type": "Completeness",
          "value": 92.500
        },
        {
          "type": "Redundancy",
          "value": 2.700
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.420],
      "number_observations_unique": 5726,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.443
        },
        {
          "type": "Completeness",
          "value": 92.100
        },
        {
          "type": "Redundancy",
          "value": 2.700
        }
      ]
    },
    {
      "resolution_limits": [2.670,2.530],
      "number_observations_unique": 5719,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.338
        },
        {
          "type": "Completeness",
          "value": 92.400
        },
        {
          "type": "Redundancy",
          "value": 2.700
        }
      ]
    },
    {
      "resolution_limits": [2.830,2.670],
      "number_observations_unique": 5751,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.272
        },
        {
          "type": "Completeness",
          "value": 92.300
        },
        {
          "type": "Redundancy",
          "value": 2.800
        }
      ]
    },
    {
      "resolution_limits": [3.050,2.830],
      "number_observations_unique": 5811,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.180
        },
        {
          "type": "Completeness",
          "value": 93.000
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [3.360,3.050],
      "number_observations_unique": 5919,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.105
        },
        {
          "type": "Completeness",
          "value": 94.800
        },
        {
          "type": "Redundancy",
          "value": 3.000
        }
      ]
    },
    {
      "resolution_limits": [3.850,3.360],
      "number_observations_unique": 5982,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "Completeness",
          "value": 95.900
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [4.840,3.850],
      "number_observations_unique": 6135,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 97.600
        },
        {
          "type": "Redundancy",
          "value": 3.100
        }
      ]
    },
    {
      "resolution_limits": [10.00,4.840],
      "number_observations_unique": 6132,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "Completeness",
          "value": 95.900
        },
        {
          "type": "Redundancy",
          "value": 3.100
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	40.000	10.000	2.420
High resolution limit [Å]	2.250	4.840	2.330
R(merge)	0.0990	0.0360	0.5280
Completeness [%]	93.7	95.9	92.5
Multiplicity	2.9	3.1	2.7

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
10.000	-	4.840	0.0360	95.9	3.1
4.840	-	3.850	0.0490	97.6	3.1
3.850	-	3.360	0.0730	95.9	2.9
3.360	-	3.050	0.1050	94.8	3.0
3.050	-	2.830	0.1800	93.0	2.9
2.830	-	2.670	0.2720	92.3	2.8
2.670	-	2.530	0.3380	92.4	2.7
2.530	-	2.420	0.4430	92.1	2.7
2.420	-	2.330	0.5280	92.5	2.7
2.330	-	2.250	0.6710	90.6	2.6